5-chloro-1-(3-phenylpropyl)pyrazole-4-carboxylic acid

C13H13ClN2O2 — CID 113373689

IUPAC5-chloro-1-(3-phenylpropyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(CCCc2ccccc2)c1Cl
InChIInChI=1S/C13H13ClN2O2/c14-12-11(13(17)18)9-15-16(12)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,17,18)
InChIKeyJQEQCSHELIMJRI-UHFFFAOYSA-N
MW264.71 g/mol
LogP2.87
Rot. Bonds5

About 5-chloro-1-(3-phenylpropyl)pyrazole-4-carboxylic acid

5-chloro-1-(3-phenylpropyl)pyrazole-4-carboxylic acid (PubChem CID 113373689) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 5-chloro-1-(3-phenylpropyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-1-(3-phenylpropyl)pyrazole-4-carboxylic acid
PubChem CID113373689
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name5-chloro-1-(3-phenylpropyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(CCCc2ccccc2)c1Cl
InChIInChI=1S/C13H13ClN2O2/c14-12-11(13(17)18)9-15-16(12)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,17,18)
InChIKeyJQEQCSHELIMJRI-UHFFFAOYSA-N
XLogP2.87
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-phenylpropyl)pyrazole-3-carboxylic acid
CID 60780145
5-chloro-1-methyl-N-(3-phenylpropyl)pyrazole-4-carboxamide
CID 68674787
1,5-dibenzylpyrazole-4-carboxylic acid
CID 121436106
1-benzyl-5-fluoropyrazole-4-carboxylic acid
CID 115031839
5-chloro-3-(difluoromethyl)-1-(3-phenylpropyl)pyrazole-4-carboxylic acid
CID 63266269
3-[5-amino-1-(3-phenylpropyl)pyrazol-4-yl]propan-1-ol
CID 55184716
5-ethyl-1-(4-phenylbutyl)triazole-4-carboxylic acid
CID 114334537
2-chloro-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 12563664
[(1S)-1-phenylethyl] 1-benzyl-5-chloropyrazole-4-carboxylate
CID 166359167
N-[[5-methyl-1-(3-phenylpropyl)pyrazol-4-yl]methyl]ethanamine
CID 63266059
6-oxo-2-(3-phenylpropyl)-1H-pyrimidine-5-carboxylic acid
CID 82168303
1-(1-benzyl-5-fluoropyrazol-4-yl)ethanone
CID 115030502

Frequently Asked Questions

What is the IUPAC name of 5-chloro-1-(3-phenylpropyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-1-(3-phenylpropyl)pyrazole-4-carboxylic acid (CID 113373689) is 5-chloro-1-(3-phenylpropyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-1-(3-phenylpropyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-1-(3-phenylpropyl)pyrazole-4-carboxylic acid is O=C(O)c1cnn(CCCc2ccccc2)c1Cl.
What is the InChIKey of 5-chloro-1-(3-phenylpropyl)pyrazole-4-carboxylic acid?
The InChIKey is JQEQCSHELIMJRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c14-12-11(13(17)18)9-15-16(12)8-4-7-10-5-2-1-3-6-10/h1-3,5-6,9H,4,7-8H2,(H,17,18).
What are the key properties of 5-chloro-1-(3-phenylpropyl)pyrazole-4-carboxylic acid?
5-chloro-1-(3-phenylpropyl)pyrazole-4-carboxylic acid has a molecular weight of 264.71 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-1-(3-phenylpropyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 113373689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).