2-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyridine-3-carboxylic acid

C21H22N4O2 — CID 95223986

IUPAC2-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyridine-3-carboxylic acid
SMILESCc1ccc(-c2cn[nH]c2[C@H]2CCCN(c3ncccc3C(=O)O)C2)cc1
InChIInChI=1S/C21H22N4O2/c1-14-6-8-15(9-7-14)18-12-23-24-19(18)16-4-3-11-25(13-16)20-17(21(26)27)5-2-10-22-20/h2,5-10,12,16H,3-4,11,13H2,1H3,(H,23,24)(H,26,27)/t16-/m0/s1
InChIKeyRSDVIGDEFYSRDS-INIZCTEOSA-N
MW362.43 g/mol
LogP3.86
Rot. Bonds4

About 2-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyridine-3-carboxylic acid

2-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyridine-3-carboxylic acid (PubChem CID 95223986) has the molecular formula C21H22N4O2 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyridine-3-carboxylic acid
PubChem CID95223986
Molecular FormulaC21H22N4O2
Molecular Weight362.43 g/mol
Exact Mass362.17
IUPAC Name2-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyridine-3-carboxylic acid
SMILESCc1ccc(-c2cn[nH]c2[C@H]2CCCN(c3ncccc3C(=O)O)C2)cc1
InChIInChI=1S/C21H22N4O2/c1-14-6-8-15(9-7-14)18-12-23-24-19(18)16-4-3-11-25(13-16)20-17(21(26)27)5-2-10-22-20/h2,5-10,12,16H,3-4,11,13H2,1H3,(H,23,24)(H,26,27)/t16-/m0/s1
InChIKeyRSDVIGDEFYSRDS-INIZCTEOSA-N
XLogP3.86
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.43
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyridine-4-carboxamide
CID 95225385
N-cyclopropyl-2-[(3R)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyridine-4-carboxamide
CID 95216572
[3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyridin-4-ylmethanone
CID 56748606
2-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyrimidin-4-amine
CID 95197091
[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-pyrazin-2-ylmethanone
CID 95221804
3-[3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 56756479
[3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(1H-pyrazol-5-yl)methanone
CID 56741838
2-hydroxy-2-methyl-1-[3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
CID 56746262
[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 95205309
3-[[3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methyl]pyridin-2-amine
CID 70747126
2-amino-2-methyl-1-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]propan-1-one
CID 95196951
(2-cyclopropylpyrimidin-5-yl)-[(3R)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
CID 95223415

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of 2-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyridine-3-carboxylic acid (CID 95223986) is 2-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyridine-3-carboxylic acid is Cc1ccc(-c2cn[nH]c2[C@H]2CCCN(c3ncccc3C(=O)O)C2)cc1.
What is the InChIKey of 2-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyridine-3-carboxylic acid?
The InChIKey is RSDVIGDEFYSRDS-INIZCTEOSA-N. The full InChI is InChI=1S/C21H22N4O2/c1-14-6-8-15(9-7-14)18-12-23-24-19(18)16-4-3-11-25(13-16)20-17(21(26)27)5-2-10-22-20/h2,5-10,12,16H,3-4,11,13H2,1H3,(H,23,24)(H,26,27)/t16-/m0/s1.
What are the key properties of 2-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyridine-3-carboxylic acid?
2-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyridine-3-carboxylic acid has a molecular weight of 362.43 g/mol, XLogP of 3.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidin-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 95223986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).