4-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid

C17H21N3O2 — CID 97201982

IUPAC4-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid
SMILESCn1cc(CN2CCC[C@@H](c3ccc(C(=O)O)cc3)C2)cn1
InChIInChI=1S/C17H21N3O2/c1-19-10-13(9-18-19)11-20-8-2-3-16(12-20)14-4-6-15(7-5-14)17(21)22/h4-7,9-10,16H,2-3,8,11-12H2,1H3,(H,21,22)/t16-/m1/s1
InChIKeyLYKYNEBOLJAYMP-MRXNPFEDSA-N
MW299.37 g/mol
LogP2.50
Rot. Bonds4

About 4-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid

4-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid (PubChem CID 97201982) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is 4-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid
PubChem CID97201982
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name4-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid
SMILESCn1cc(CN2CCC[C@@H](c3ccc(C(=O)O)cc3)C2)cn1
InChIInChI=1S/C17H21N3O2/c1-19-10-13(9-18-19)11-20-8-2-3-16(12-20)14-4-6-15(7-5-14)17(21)22/h4-7,9-10,16H,2-3,8,11-12H2,1H3,(H,21,22)/t16-/m1/s1
InChIKeyLYKYNEBOLJAYMP-MRXNPFEDSA-N
XLogP2.50
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3R)-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-3-yl]benzoic acid
CID 97201831
4-[(3S)-1-[2-(4-chloropyrazol-1-yl)ethyl]piperidin-3-yl]benzoic acid
CID 97206519
4-[1-[(5-ethyl-2-pyridinyl)methyl]piperidin-3-yl]benzoic acid
CID 72938414
4-[(3R)-1-[[2-(propylamino)pyrimidin-5-yl]methyl]piperidin-3-yl]benzoic acid
CID 97187836
4-[(3R)-1-[(4-acetyl-1-methylpyrrol-2-yl)methyl]piperidin-3-yl]benzoic acid
CID 97208045
[(3R)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-(4-methylsulfanylphenyl)methanone
CID 25460275
(3S)-3-(2-methylphenyl)-1-[(1-methylpyrazol-4-yl)methyl]piperidine
CID 95872001
N,N-dimethyl-4-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]pyridin-2-amine
CID 125008778
4-[1-[2-(1,2,4-triazol-4-yl)ethyl]piperidin-3-yl]benzoic acid
CID 72934573
4-[(3R)-1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-3-yl]benzoic acid
CID 97188266
4-[1-[(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]piperidin-3-yl]benzoic acid
CID 72844801
[1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 45236227

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid (CID 97201982) is 4-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid is Cn1cc(CN2CCC[C@@H](c3ccc(C(=O)O)cc3)C2)cn1.
What is the InChIKey of 4-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid?
The InChIKey is LYKYNEBOLJAYMP-MRXNPFEDSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-19-10-13(9-18-19)11-20-8-2-3-16(12-20)14-4-6-15(7-5-14)17(21)22/h4-7,9-10,16H,2-3,8,11-12H2,1H3,(H,21,22)/t16-/m1/s1.
What are the key properties of 4-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid?
4-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid has a molecular weight of 299.37 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-[(1-methylpyrazol-4-yl)methyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97201982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).