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

C23H28N6O3 — CID 168511451

IUPAC1-[4-(cyanomethyl)-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN([C@@H](CO)c2ccccc2)CC1
InChIInChI=1S/C23H28N6O3/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/h1-5,14,17,19,30H,6-10,12-13,15H2,(H2,25,31)(H,26,27,32)/t19-/m0/s1
InChIKeyCUYQVUOQRQQUPC-IBGZPJMESA-N
MW436.52 g/mol
LogP1.77
Rot. Bonds8

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

1-[4-(cyanomethyl)-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide (PubChem CID 168511451) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-[4-(cyanomethyl)-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-[4-(cyanomethyl)-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
PubChem CID168511451
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name1-[4-(cyanomethyl)-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide
SMILESN#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN([C@@H](CO)c2ccccc2)CC1
InChIInChI=1S/C23H28N6O3/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/h1-5,14,17,19,30H,6-10,12-13,15H2,(H2,25,31)(H,26,27,32)/t19-/m0/s1
InChIKeyCUYQVUOQRQQUPC-IBGZPJMESA-N
XLogP1.77
TPSA137.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyanomethyl)-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide?
The IUPAC name of 1-[4-(cyanomethyl)-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide (CID 168511451) is 1-[4-(cyanomethyl)-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-[4-(cyanomethyl)-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide?
The canonical SMILES for 1-[4-(cyanomethyl)-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide is N#CCC1(n2cc(C(N)=O)c(NC(=O)C3CC3)n2)CCN([C@@H](CO)c2ccccc2)CC1.
What is the InChIKey of 1-[4-(cyanomethyl)-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide?
The InChIKey is CUYQVUOQRQQUPC-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28N6O3/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/h1-5,14,17,19,30H,6-10,12-13,15H2,(H2,25,31)(H,26,27,32)/t19-/m0/s1.
What are the key properties of 1-[4-(cyanomethyl)-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide?
1-[4-(cyanomethyl)-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide has a molecular weight of 436.52 g/mol, XLogP of 1.77, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyanomethyl)-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-4-yl]-3-(cyclopropanecarbonylamino)pyrazole-4-carboxamide is sourced from PubChem (CID 168511451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).