3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propanoic acid

C13H13ClN2O2 — CID 23005590

IUPAC3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propanoic acid
SMILESCc1nn(-c2ccccc2)c(Cl)c1CCC(=O)O
InChIInChI=1S/C13H13ClN2O2/c1-9-11(7-8-12(17)18)13(14)16(15-9)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,17,18)
InChIKeyNTSXGPPSXFSOTB-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.85
Rot. Bonds4

About 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propanoic acid

3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propanoic acid (PubChem CID 23005590) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propanoic acid
PubChem CID23005590
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propanoic acid
SMILESCc1nn(-c2ccccc2)c(Cl)c1CCC(=O)O
InChIInChI=1S/C13H13ClN2O2/c1-9-11(7-8-12(17)18)13(14)16(15-9)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,17,18)
InChIKeyNTSXGPPSXFSOTB-UHFFFAOYSA-N
XLogP2.85
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanoic acid
CID 783981
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propan-1-ol
CID 170887531
3-[1-(4-chlorophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 16796125
3-[3,5-dimethyl-1-(4-phenylphenyl)pyrazol-4-yl]propanoic acid
CID 97036198
3-[1-(2-ethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 82093393
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-N-(4-chlorophenyl)acetamide
CID 1124684
3-[1-[4-[(4-chlorophenyl)carbamoylamino]phenyl]-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 86344671
1-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl]-N,N-diethylpiperidine-4-carboxamide
CID 86870595
(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methyl 4-(hydroxymethyl)benzoate
CID 46607202
N-[(4-chlorophenyl)methyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)propanamide
CID 40722802
3-[1-(3-cyanophenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 43542930
3-[1-(3,5-dimethylphenyl)-3,5-dimethylpyrazol-4-yl]propanoic acid
CID 43542554

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propanoic acid?
The IUPAC name of 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propanoic acid (CID 23005590) is 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propanoic acid.
What is the SMILES notation for 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propanoic acid?
The canonical SMILES for 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propanoic acid is Cc1nn(-c2ccccc2)c(Cl)c1CCC(=O)O.
What is the InChIKey of 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propanoic acid?
The InChIKey is NTSXGPPSXFSOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-9-11(7-8-12(17)18)13(14)16(15-9)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,17,18).
What are the key properties of 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propanoic acid?
3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propanoic acid has a molecular weight of 264.71 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)propanoic acid is sourced from PubChem (CID 23005590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).