4-[(3S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid

C17H18ClN3O3 — CID 97205451

IUPAC4-[(3S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
SMILESCn1cc(Cl)c(C(=O)N2CCC[C@@H](c3ccc(C(=O)O)cc3)C2)n1
InChIInChI=1S/C17H18ClN3O3/c1-20-10-14(18)15(19-20)16(22)21-8-2-3-13(9-21)11-4-6-12(7-5-11)17(23)24/h4-7,10,13H,2-3,8-9H2,1H3,(H,23,24)/t13-/m1/s1
InChIKeyMBNHUDOWDCUHJG-CYBMUJFWSA-N
MW347.80 g/mol
LogP2.79
Rot. Bonds3

About 4-[(3S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid

4-[(3S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid (PubChem CID 97205451) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is 4-[(3S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
PubChem CID97205451
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name4-[(3S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
SMILESCn1cc(Cl)c(C(=O)N2CCC[C@@H](c3ccc(C(=O)O)cc3)C2)n1
InChIInChI=1S/C17H18ClN3O3/c1-20-10-14(18)15(19-20)16(22)21-8-2-3-13(9-21)11-4-6-12(7-5-11)17(23)24/h4-7,10,13H,2-3,8-9H2,1H3,(H,23,24)/t13-/m1/s1
InChIKeyMBNHUDOWDCUHJG-CYBMUJFWSA-N
XLogP2.79
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3S)-1-(2-ethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97193909
4-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid
CID 72878672
4-[(3R)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]benzoic acid
CID 97205329
4-[(3S)-1-(3-methyl-1-propylpyrazole-4-carbonyl)piperidin-3-yl]benzoic acid
CID 97205330
4-[(3R)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97202813
4-[(3S)-1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97202812
3-[1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidin-3-yl]-N,N-dimethylpropanamide
CID 70749697
4-[1-(4-methylsulfonylbenzoyl)piperidin-3-yl]benzoic acid
CID 72934601
[1-[1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidin-4-yl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 56864360
(4-chloro-1-methylpyrazol-3-yl)-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 93064619
4-[(3S)-1-(1,3-dimethylpyrazol-4-yl)sulfonylpiperidin-3-yl]benzoic acid
CID 97191248
3-[1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 72923298

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 4-[(3S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid (CID 97205451) is 4-[(3S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 4-[(3S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 4-[(3S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid is Cn1cc(Cl)c(C(=O)N2CCC[C@@H](c3ccc(C(=O)O)cc3)C2)n1.
What is the InChIKey of 4-[(3S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid?
The InChIKey is MBNHUDOWDCUHJG-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-20-10-14(18)15(19-20)16(22)21-8-2-3-13(9-21)11-4-6-12(7-5-11)17(23)24/h4-7,10,13H,2-3,8-9H2,1H3,(H,23,24)/t13-/m1/s1.
What are the key properties of 4-[(3S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid?
4-[(3S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid has a molecular weight of 347.80 g/mol, XLogP of 2.79, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-1-(4-chloro-1-methylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 97205451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).