7-(aminomethyl)-2-[4-(cyclopropylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-chloro-3-fluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-[1-(4-pyrrolidin-1-ylbut-2-ynoyl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

C72H78ClFN16O7 — CID 158670277

About 7-(aminomethyl)-2-[4-(cyclopropylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-chloro-3-fluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-[1-(4-pyrrolidin-1-ylbut-2-ynoyl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide

7-(aminomethyl)-2-[4-(cyclopropylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-chloro-3-fluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-[1-(4-pyrrolidin-1-ylbut-2-ynoyl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 158670277) has the molecular formula C72H78ClFN16O7 and a molecular weight of 1333.97 g/mol. Its IUPAC name is 7-(aminomethyl)-2-[4-(cyclopropylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-chloro-3-fluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-[1-(4-pyrrolidin-1-ylbut-2-ynoyl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 7-(aminomethyl)-2-[4-(cyclopropylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-chloro-3-fluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-[1-(4-pyrrolidin-1-ylbut-2-ynoyl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 158670277
• Molecular Formula: C72H78ClFN16O7
• Molecular Weight: 1333.97 g/mol
• Exact Mass: 1332.59
• IUPAC Name: 7-(aminomethyl)-2-[4-(cyclopropylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-chloro-3-fluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-[1-(4-pyrrolidin-1-ylbut-2-ynoyl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: C=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3ccc(Cl)c(F)c3)nn21.NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@H]2C1CCN(C(=O)C#CCN2CCCC2)CC1.NCC1CCNc2c(C(N)=O)c(-c3ccc(OCC4CC4)cc3)nn21
• InChI: InChI=1S/C32H36N6O3.C22H19ClFN5O2.C18H23N5O2/c33-31(40)29-30(24-10-12-26(13-11-24)41-25-7-2-1-3-8-25)35-38-27(14-17-34-32(29)38)23-15-21-37(22-16-23)28(39)9-6-20-36-18-4-5-19-36;1-2-18(30)27-16-6-4-3-5-13(16)17-9-10-26-22-19(21(25)31)20(28-29(17)22)12-7-8-14(23)15(24)11-12;19-9-13-7-8-21-18-15(17(20)24)16(22-23(13)18)12-3-5-14(6-4-12)25-10-11-1-2-11/h1-3,7-8,10-13,23,27,34H,4-5,14-22H2,(H2,33,40);2-8,11,17,26H,1,9-10H2,(H2,25,31)(H,27,30);3-6,11,13,21H,1-2,7-10,19H2,(H2,20,24)/t27-;;/m0../s1
• InChIKey: IDWCYRQUODSUGO-LPCSYZHESA-N
• XLogP: 9.86
• TPSA: 315.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 18
• Rotatable Bonds: 17
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1333.97
LogP ≤ 5	9.86
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(aminomethyl)-2-[4-(cyclopropylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-chloro-3-fluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-[1-(4-pyrrolidin-1-ylbut-2-ynoyl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 7-(aminomethyl)-2-[4-(cyclopropylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-chloro-3-fluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-[1-(4-pyrrolidin-1-ylbut-2-ynoyl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 158670277) is 7-(aminomethyl)-2-[4-(cyclopropylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-chloro-3-fluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-[1-(4-pyrrolidin-1-ylbut-2-ynoyl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 7-(aminomethyl)-2-[4-(cyclopropylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-chloro-3-fluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-[1-(4-pyrrolidin-1-ylbut-2-ynoyl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 7-(aminomethyl)-2-[4-(cyclopropylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-chloro-3-fluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-[1-(4-pyrrolidin-1-ylbut-2-ynoyl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is C=CC(=O)Nc1ccccc1C1CCNc2c(C(N)=O)c(-c3ccc(Cl)c(F)c3)nn21.NC(=O)c1c(-c2ccc(Oc3ccccc3)cc2)nn2c1NCC[C@H]2C1CCN(C(=O)C#CCN2CCCC2)CC1.NCC1CCNc2c(C(N)=O)c(-c3ccc(OCC4CC4)cc3)nn21.

What is the InChIKey of 7-(aminomethyl)-2-[4-(cyclopropylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-chloro-3-fluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-[1-(4-pyrrolidin-1-ylbut-2-ynoyl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is IDWCYRQUODSUGO-LPCSYZHESA-N. The full InChI is InChI=1S/C32H36N6O3.C22H19ClFN5O2.C18H23N5O2/c33-31(40)29-30(24-10-12-26(13-11-24)41-25-7-2-1-3-8-25)35-38-27(14-17-34-32(29)38)23-15-21-37(22-16-23)28(39)9-6-20-36-18-4-5-19-36;1-2-18(30)27-16-6-4-3-5-13(16)17-9-10-26-22-19(21(25)31)20(28-29(17)22)12-7-8-14(23)15(24)11-12;19-9-13-7-8-21-18-15(17(20)24)16(22-23(13)18)12-3-5-14(6-4-12)25-10-11-1-2-11/h1-3,7-8,10-13,23,27,34H,4-5,14-22H2,(H2,33,40);2-8,11,17,26H,1,9-10H2,(H2,25,31)(H,27,30);3-6,11,13,21H,1-2,7-10,19H2,(H2,20,24)/t27-;;/m0../s1.

What are the key properties of 7-(aminomethyl)-2-[4-(cyclopropylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-chloro-3-fluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-[1-(4-pyrrolidin-1-ylbut-2-ynoyl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide?

7-(aminomethyl)-2-[4-(cyclopropylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-chloro-3-fluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-[1-(4-pyrrolidin-1-ylbut-2-ynoyl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 1333.97 g/mol, XLogP of 9.86, 17 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(aminomethyl)-2-[4-(cyclopropylmethoxy)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;2-(4-chloro-3-fluorophenyl)-7-[2-(prop-2-enoylamino)phenyl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide;(7S)-2-(4-phenoxyphenyl)-7-[1-(4-pyrrolidin-1-ylbut-2-ynoyl)piperidin-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 158670277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).