(3S)-N-[(4-methoxyphenyl)methyl]-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide

C23H25N5O3 — CID 97044631

IUPAC(3S)-N-[(4-methoxyphenyl)methyl]-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@H]2CCCN(C(=O)c3cc(-c4ccncc4)n[nH]3)C2)cc1
InChIInChI=1S/C23H25N5O3/c1-31-19-6-4-16(5-7-19)14-25-22(29)18-3-2-12-28(15-18)23(30)21-13-20(26-27-21)17-8-10-24-11-9-17/h4-11,13,18H,2-3,12,14-15H2,1H3,(H,25,29)(H,26,27)/t18-/m0/s1
InChIKeyNAXPHFFOKMSFNX-SFHVURJKSA-N
MW419.49 g/mol
LogP2.65
Rot. Bonds6

About (3S)-N-[(4-methoxyphenyl)methyl]-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide

(3S)-N-[(4-methoxyphenyl)methyl]-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide (PubChem CID 97044631) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is (3S)-N-[(4-methoxyphenyl)methyl]-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[(4-methoxyphenyl)methyl]-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide
PubChem CID97044631
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name(3S)-N-[(4-methoxyphenyl)methyl]-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide
SMILESCOc1ccc(CNC(=O)[C@H]2CCCN(C(=O)c3cc(-c4ccncc4)n[nH]3)C2)cc1
InChIInChI=1S/C23H25N5O3/c1-31-19-6-4-16(5-7-19)14-25-22(29)18-3-2-12-28(15-18)23(30)21-13-20(26-27-21)17-8-10-24-11-9-17/h4-11,13,18H,2-3,12,14-15H2,1H3,(H,25,29)(H,26,27)/t18-/m0/s1
InChIKeyNAXPHFFOKMSFNX-SFHVURJKSA-N
XLogP2.65
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-N-[(4-fluorophenyl)methyl]-1-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide
CID 93069498
(3S)-N-[2-(4-chlorophenyl)ethyl]-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide
CID 97044623
(3R)-N-(3,4-dimethoxyphenyl)-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide
CID 97044608
N-butan-2-yl-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide
CID 50800008
(3R)-N-cycloheptyl-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide
CID 94080403
N-[(2-methoxyphenyl)methyl]-1-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide
CID 53087698
N-[(4-methylphenyl)methyl]-1-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide
CID 50799692
(3R)-1-(3,5-dimethylbenzoyl)-N-[(4-methoxyphenyl)methyl]piperidine-3-carboxamide
CID 94082808
(3S)-N-[(4-bromophenyl)methyl]-1-(3-pyridin-2-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide
CID 92892742
N-(1,3-benzodioxol-5-ylmethyl)-1-(3-pyridin-3-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide
CID 53008268
(3R)-3-N-[(6-methoxynaphthalen-2-yl)methyl]piperidine-1,3-dicarboxamide
CID 30307956
3-N-[(6-methoxynaphthalen-2-yl)methyl]piperidine-1,3-dicarboxamide
CID 43041664

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(4-methoxyphenyl)methyl]-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide?
The IUPAC name of (3S)-N-[(4-methoxyphenyl)methyl]-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide (CID 97044631) is (3S)-N-[(4-methoxyphenyl)methyl]-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[(4-methoxyphenyl)methyl]-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[(4-methoxyphenyl)methyl]-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide is COc1ccc(CNC(=O)[C@H]2CCCN(C(=O)c3cc(-c4ccncc4)n[nH]3)C2)cc1.
What is the InChIKey of (3S)-N-[(4-methoxyphenyl)methyl]-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide?
The InChIKey is NAXPHFFOKMSFNX-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-31-19-6-4-16(5-7-19)14-25-22(29)18-3-2-12-28(15-18)23(30)21-13-20(26-27-21)17-8-10-24-11-9-17/h4-11,13,18H,2-3,12,14-15H2,1H3,(H,25,29)(H,26,27)/t18-/m0/s1.
What are the key properties of (3S)-N-[(4-methoxyphenyl)methyl]-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide?
(3S)-N-[(4-methoxyphenyl)methyl]-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide has a molecular weight of 419.49 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[(4-methoxyphenyl)methyl]-1-(3-pyridin-4-yl-1H-pyrazole-5-carbonyl)piperidine-3-carboxamide is sourced from PubChem (CID 97044631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).