1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide

C46H56N12O6 — CID 160870568

About 1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide

1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide (PubChem CID 160870568) has the molecular formula C46H56N12O6 and a molecular weight of 873.03 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
• PubChem CID: 160870568
• Molecular Formula: C46H56N12O6
• Molecular Weight: 873.03 g/mol
• Exact Mass: 872.44
• IUPAC Name: 1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
• SMILES: N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(C(CO)c2ccccc2)CC1.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(CC(O)c2ccccc2)CC1
• InChI: InChI=1S/2C23H28N6O3/c24-11-8-23(9-12-28(13-10-23)19(15-30)16-4-2-1-3-5-16)29-14-18(20(25)31)21(27-29)26-22(32)17-6-7-17;24-11-8-23(9-12-28(13-10-23)15-19(30)16-4-2-1-3-5-16)29-14-18(20(25)31)21(27-29)26-22(32)17-6-7-17/h2*1-5,14,17,19,30H,6-10,12-13,15H2,(H2,25,31)(H,26,27,32)
• InChIKey: SLRUZTWPGCSPJT-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 274.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	873.03
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide?

The IUPAC name of 1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide (CID 160870568) is 1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide.

What is the SMILES notation for 1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide?

The canonical SMILES for 1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(C(CO)c2ccccc2)CC1.N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN(CC(O)c2ccccc2)CC1.

What is the InChIKey of 1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide?

The InChIKey is SLRUZTWPGCSPJT-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H28N6O3/c24-11-8-23(9-12-28(13-10-23)19(15-30)16-4-2-1-3-5-16)29-14-18(20(25)31)21(27-29)26-22(32)17-6-7-17;24-11-8-23(9-12-28(13-10-23)15-19(30)16-4-2-1-3-5-16)29-14-18(20(25)31)21(27-29)26-22(32)17-6-7-17/h2*1-5,14,17,19,30H,6-10,12-13,15H2,(H2,25,31)(H,26,27,32).

What are the key properties of 1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide?

1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide has a molecular weight of 873.03 g/mol, XLogP of 3.54, 16 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(cyanomethyl)-1-(2-hydroxy-1-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide;1-[4-(cyanomethyl)-1-(2-hydroxy-2-phenylethyl)piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 160870568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).