N-[(3S)-2-oxoazepan-3-yl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide

C21H21N5O2 — CID 94133021

IUPACN-[(3S)-2-oxoazepan-3-yl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
SMILESO=C(N[C@H]1CCCCNC1=O)c1cn(-c2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C21H21N5O2/c27-20(24-18-10-4-5-12-23-21(18)28)17-14-26(16-8-2-1-3-9-16)25-19(17)15-7-6-11-22-13-15/h1-3,6-9,11,13-14,18H,4-5,10,12H2,(H,23,28)(H,24,27)/t18-/m0/s1
InChIKeyBRFCRGIWTIEKNN-SFHVURJKSA-N
MW375.43 g/mol
LogP2.33
Rot. Bonds4

About N-[(3S)-2-oxoazepan-3-yl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide

N-[(3S)-2-oxoazepan-3-yl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide (PubChem CID 94133021) has the molecular formula C21H21N5O2 and a molecular weight of 375.43 g/mol. Its IUPAC name is N-[(3S)-2-oxoazepan-3-yl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3S)-2-oxoazepan-3-yl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
PubChem CID94133021
Molecular FormulaC21H21N5O2
Molecular Weight375.43 g/mol
Exact Mass375.17
IUPAC NameN-[(3S)-2-oxoazepan-3-yl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide
SMILESO=C(N[C@H]1CCCCNC1=O)c1cn(-c2ccccc2)nc1-c1cccnc1
InChIInChI=1S/C21H21N5O2/c27-20(24-18-10-4-5-12-23-21(18)28)17-14-26(16-8-2-1-3-9-16)25-19(17)15-7-6-11-22-13-15/h1-3,6-9,11,13-14,18H,4-5,10,12H2,(H,23,28)(H,24,27)/t18-/m0/s1
InChIKeyBRFCRGIWTIEKNN-SFHVURJKSA-N
XLogP2.33
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.43
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-oxoazepan-3-yl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide?
The IUPAC name of N-[(3S)-2-oxoazepan-3-yl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide (CID 94133021) is N-[(3S)-2-oxoazepan-3-yl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(3S)-2-oxoazepan-3-yl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide?
The canonical SMILES for N-[(3S)-2-oxoazepan-3-yl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide is O=C(N[C@H]1CCCCNC1=O)c1cn(-c2ccccc2)nc1-c1cccnc1.
What is the InChIKey of N-[(3S)-2-oxoazepan-3-yl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide?
The InChIKey is BRFCRGIWTIEKNN-SFHVURJKSA-N. The full InChI is InChI=1S/C21H21N5O2/c27-20(24-18-10-4-5-12-23-21(18)28)17-14-26(16-8-2-1-3-9-16)25-19(17)15-7-6-11-22-13-15/h1-3,6-9,11,13-14,18H,4-5,10,12H2,(H,23,28)(H,24,27)/t18-/m0/s1.
What are the key properties of N-[(3S)-2-oxoazepan-3-yl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide?
N-[(3S)-2-oxoazepan-3-yl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide has a molecular weight of 375.43 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2-oxoazepan-3-yl]-1-phenyl-3-pyridin-3-ylpyrazole-4-carboxamide is sourced from PubChem (CID 94133021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).