4-[[(3R)-1-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]methyl]benzoic acid

C21H22N4O3 — CID 95721678

IUPAC4-[[(3R)-1-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]methyl]benzoic acid
SMILESCc1cnc2c(C(=O)N3CCC[C@H](Cc4ccc(C(=O)O)cc4)C3)cnn2c1
InChIInChI=1S/C21H22N4O3/c1-14-10-22-19-18(11-23-25(19)12-14)20(26)24-8-2-3-16(13-24)9-15-4-6-17(7-5-15)21(27)28/h4-7,10-12,16H,2-3,8-9,13H2,1H3,(H,27,28)/t16-/m1/s1
InChIKeyYXRRCFUUVBSYKB-MRXNPFEDSA-N
MW378.43 g/mol
LogP2.83
Rot. Bonds4

About 4-[[(3R)-1-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]methyl]benzoic acid

4-[[(3R)-1-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]methyl]benzoic acid (PubChem CID 95721678) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is 4-[[(3R)-1-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3R)-1-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]methyl]benzoic acid
PubChem CID95721678
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC Name4-[[(3R)-1-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]methyl]benzoic acid
SMILESCc1cnc2c(C(=O)N3CCC[C@H](Cc4ccc(C(=O)O)cc4)C3)cnn2c1
InChIInChI=1S/C21H22N4O3/c1-14-10-22-19-18(11-23-25(19)12-14)20(26)24-8-2-3-16(13-24)9-15-4-6-17(7-5-15)21(27)28/h4-7,10-12,16H,2-3,8-9,13H2,1H3,(H,27,28)/t16-/m1/s1
InChIKeyYXRRCFUUVBSYKB-MRXNPFEDSA-N
XLogP2.83
TPSA87.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(3R)-1-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]methyl]benzoic acid with MolForge

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Related Compounds

[3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 56869725
[(3S)-3-[2-(2-methylphenyl)ethyl]piperidin-1-yl]-(6-methylpyrazolo[1,5-a]pyrimidin-3-yl)methanone
CID 95549951
4-[[1-(3-fluoropyridine-4-carbonyl)piperidin-3-yl]methyl]benzoic acid
CID 56911987
[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-(2-phenylethyl)piperidin-1-yl]methanone
CID 95398964
N-methyl-2-[1-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-4-yl]acetamide
CID 92633814
N,N-dimethyl-2-[1-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-4-yl]acetamide
CID 92633808
(3R)-N,3-dimethyl-1-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidine-3-carboxamide
CID 92632456
1-methyl-5-[(3S)-3-[(4-methylphenyl)methyl]piperidine-1-carbonyl]pyridin-2-one
CID 95289755
(3-benzylpiperidin-1-yl)-(1-methyl-5-pyrrol-1-ylpyrazol-4-yl)methanone
CID 58724571
[(3S)-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 124969786
[(3R)-3-[(4-methyl-1H-pyrazol-5-yl)methyl]piperidin-1-yl]-pyrazolo[1,5-a]pyrimidin-3-ylmethanone
CID 124969785
[6-(diethylaminomethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-(imidazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95204288

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-1-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(3R)-1-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]methyl]benzoic acid (CID 95721678) is 4-[[(3R)-1-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3R)-1-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(3R)-1-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]methyl]benzoic acid is Cc1cnc2c(C(=O)N3CCC[C@H](Cc4ccc(C(=O)O)cc4)C3)cnn2c1.
What is the InChIKey of 4-[[(3R)-1-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]methyl]benzoic acid?
The InChIKey is YXRRCFUUVBSYKB-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14-10-22-19-18(11-23-25(19)12-14)20(26)24-8-2-3-16(13-24)9-15-4-6-17(7-5-15)21(27)28/h4-7,10-12,16H,2-3,8-9,13H2,1H3,(H,27,28)/t16-/m1/s1.
What are the key properties of 4-[[(3R)-1-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]methyl]benzoic acid?
4-[[(3R)-1-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]methyl]benzoic acid has a molecular weight of 378.43 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-1-(6-methylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 95721678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).