3-[1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid

C18H20ClN3O3 — CID 72923298

IUPAC3-[1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
SMILESCc1c(Cl)c(C(=O)N2CCCC(c3cccc(C(=O)O)c3)C2)nn1C
InChIInChI=1S/C18H20ClN3O3/c1-11-15(19)16(20-21(11)2)17(23)22-8-4-7-14(10-22)12-5-3-6-13(9-12)18(24)25/h3,5-6,9,14H,4,7-8,10H2,1-2H3,(H,24,25)
InChIKeyQQSQAAREXKHAPN-UHFFFAOYSA-N
MW361.83 g/mol
LogP3.10
Rot. Bonds3

About 3-[1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid

3-[1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid (PubChem CID 72923298) has the molecular formula C18H20ClN3O3 and a molecular weight of 361.83 g/mol. Its IUPAC name is 3-[1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-[1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
PubChem CID72923298
Molecular FormulaC18H20ClN3O3
Molecular Weight361.83 g/mol
Exact Mass361.12
IUPAC Name3-[1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
SMILESCc1c(Cl)c(C(=O)N2CCCC(c3cccc(C(=O)O)c3)C2)nn1C
InChIInChI=1S/C18H20ClN3O3/c1-11-15(19)16(20-21(11)2)17(23)22-8-4-7-14(10-22)12-5-3-6-13(9-12)18(24)25/h3,5-6,9,14H,4,7-8,10H2,1-2H3,(H,24,25)
InChIKeyQQSQAAREXKHAPN-UHFFFAOYSA-N
XLogP3.10
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.83
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3S)-1-[1-methyl-3-(trifluoromethyl)pyrazole-5-carbonyl]piperidin-3-yl]benzoic acid
CID 97210801
3-[(3R)-1-[3-(1,3,5-trimethylpyrazol-4-yl)propanoyl]piperidin-3-yl]benzoic acid
CID 97200814
3-[(3R)-1-(1,7-dimethylindole-2-carbonyl)piperidin-3-yl]benzoic acid
CID 97190753
3-[(3R)-1-(1,3-dimethyl-2,6-dioxopyrimidine-4-carbonyl)piperidin-3-yl]benzoic acid
CID 97189430
3-[1-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)piperidin-3-yl]benzoic acid
CID 72929646
3-[(3S)-1-(2-oxo-2-pyrrolidin-1-ylacetyl)piperidin-3-yl]benzoic acid
CID 97210347
3-[(3R)-1-(4-methylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
CID 97200974
3-[(3S)-1-(quinoxaline-6-carbonyl)piperidin-3-yl]benzoic acid
CID 97209819
3-[1-(2-methyl-4-phenylpyrimidine-5-carbonyl)piperidin-3-yl]benzoic acid
CID 72896375
3-[(3S)-1-(7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carbonyl)piperidin-3-yl]benzoic acid
CID 97187499
3-[1-[3-(3,5-dimethylpyrazol-1-yl)propanoyl]piperidin-3-yl]benzoic acid
CID 72873518
3-[1-(cyclopentanecarbonyl)piperidin-3-yl]benzoic acid
CID 50742353

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid?
The IUPAC name of 3-[1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid (CID 72923298) is 3-[1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid.
What is the SMILES notation for 3-[1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid?
The canonical SMILES for 3-[1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid is Cc1c(Cl)c(C(=O)N2CCCC(c3cccc(C(=O)O)c3)C2)nn1C.
What is the InChIKey of 3-[1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid?
The InChIKey is QQSQAAREXKHAPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3/c1-11-15(19)16(20-21(11)2)17(23)22-8-4-7-14(10-22)12-5-3-6-13(9-12)18(24)25/h3,5-6,9,14H,4,7-8,10H2,1-2H3,(H,24,25).
What are the key properties of 3-[1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid?
3-[1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid has a molecular weight of 361.83 g/mol, XLogP of 3.10, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-chloro-1,5-dimethylpyrazole-3-carbonyl)piperidin-3-yl]benzoic acid is sourced from PubChem (CID 72923298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).