1-[1-[(2-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide

C113H125Br2F9N30O13 — CID 157467046

About 1-[1-[(2-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide

1-[1-[(2-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide (PubChem CID 157467046) has the molecular formula C113H125Br2F9N30O13 and a molecular weight of 2442.23 g/mol. Its IUPAC name is 1-[1-[(2-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[1-[(2-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide
• PubChem CID: 157467046
• Molecular Formula: C113H125Br2F9N30O13
• Molecular Weight: 2442.23 g/mol
• Exact Mass: 2438.83
• IUPAC Name: 1-[1-[(2-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide
• SMILES: [C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2cccc(Br)c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2cccc(OC(F)(F)F)c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccccc2Br)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccccc2OC(F)(F)F)CC1
• InChI: InChI=1S/3C23H25F3N6O3.2C22H25BrN6O2/c1-28-14-22(32-13-18(19(27)33)20(30-32)29-21(34)16-4-5-16)8-10-31(11-9-22)12-15-2-6-17(7-3-15)35-23(24,25)26;1-28-14-22(32-13-18(19(27)33)20(30-32)29-21(34)16-5-6-16)7-9-31(10-8-22)12-15-3-2-4-17(11-15)35-23(24,25)26;1-28-14-22(32-13-17(19(27)33)20(30-32)29-21(34)15-6-7-15)8-10-31(11-9-22)12-16-4-2-3-5-18(16)35-23(24,25)26;1-25-14-22(7-9-28(10-8-22)12-15-3-2-4-17(23)11-15)29-13-18(19(24)30)20(27-29)26-21(31)16-5-6-16;1-25-14-22(8-10-28(11-9-22)12-16-4-2-3-5-18(16)23)29-13-17(19(24)30)20(27-29)26-21(31)15-6-7-15/h2-3,6-7,13,16H,4-5,8-12,14H2,(H2,27,33)(H,29,30,34);2-4,11,13,16H,5-10,12,14H2,(H2,27,33)(H,29,30,34);2-5,13,15H,6-12,14H2,(H2,27,33)(H,29,30,34);2-4,11,13,16H,5-10,12,14H2,(H2,24,30)(H,26,27,31);2-5,13,15H,6-12,14H2,(H2,24,30)(H,26,27,31)
• InChIKey: BUPHOVQRVBKNOK-UHFFFAOYSA-N
• XLogP: 15.43
• TPSA: 515.74 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 38
• Heavy Atoms: 167
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2442.23
LogP ≤ 5	15.43
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide?

The IUPAC name of 1-[1-[(2-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide (CID 157467046) is 1-[1-[(2-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide.

What is the SMILES notation for 1-[1-[(2-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide?

The canonical SMILES for 1-[1-[(2-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide is [C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccc(OC(F)(F)F)cc2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2cccc(Br)c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2cccc(OC(F)(F)F)c2)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccccc2Br)CC1.[C-]#[N+]CC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(Cc2ccccc2OC(F)(F)F)CC1.

What is the InChIKey of 1-[1-[(2-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide?

The InChIKey is BUPHOVQRVBKNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/3C23H25F3N6O3.2C22H25BrN6O2/c1-28-14-22(32-13-18(19(27)33)20(30-32)29-21(34)16-4-5-16)8-10-31(11-9-22)12-15-2-6-17(7-3-15)35-23(24,25)26;1-28-14-22(32-13-18(19(27)33)20(30-32)29-21(34)16-5-6-16)7-9-31(10-8-22)12-15-3-2-4-17(11-15)35-23(24,25)26;1-28-14-22(32-13-17(19(27)33)20(30-32)29-21(34)15-6-7-15)8-10-31(11-9-22)12-16-4-2-3-5-18(16)35-23(24,25)26;1-25-14-22(7-9-28(10-8-22)12-15-3-2-4-17(23)11-15)29-13-18(19(24)30)20(27-29)26-21(31)16-5-6-16;1-25-14-22(8-10-28(11-9-22)12-16-4-2-3-5-18(16)23)29-13-17(19(24)30)20(27-29)26-21(31)15-6-7-15/h2-3,6-7,13,16H,4-5,8-12,14H2,(H2,27,33)(H,29,30,34);2-4,11,13,16H,5-10,12,14H2,(H2,27,33)(H,29,30,34);2-5,13,15H,6-12,14H2,(H2,27,33)(H,29,30,34);2-4,11,13,16H,5-10,12,14H2,(H2,24,30)(H,26,27,31);2-5,13,15H,6-12,14H2,(H2,24,30)(H,26,27,31).

What are the key properties of 1-[1-[(2-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide?

1-[1-[(2-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide has a molecular weight of 2442.23 g/mol, XLogP of 15.43, 38 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[1-[(3-bromophenyl)methyl]-4-(isocyanomethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[2-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[3-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide;3-(cyclopropanecarbonylamino)-1-[4-(isocyanomethyl)-1-[[4-(trifluoromethoxy)phenyl]methyl]piperidin-4-yl]pyrazole-4-carboxamide is sourced from PubChem (CID 157467046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).