1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylic acid

C13H13ClN2O2 — CID 2777583

IUPAC1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O2/c1-2-3-12-11(13(17)18)8-15-16(12)10-6-4-9(14)5-7-10/h4-8H,2-3H2,1H3,(H,17,18)
InChIKeyRTLVBOYPVGHHGC-UHFFFAOYSA-N
MW264.71 g/mol
LogP3.18
Rot. Bonds4

About 1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylic acid

1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylic acid (PubChem CID 2777583) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylic acid
PubChem CID2777583
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylic acid
SMILESCCCc1c(C(=O)O)cnn1-c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClN2O2/c1-2-3-12-11(13(17)18)8-15-16(12)10-6-4-9(14)5-7-10/h4-8H,2-3H2,1H3,(H,17,18)
InChIKeyRTLVBOYPVGHHGC-UHFFFAOYSA-N
XLogP3.18
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 ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-phenyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 688699
2-Pyrazolylbenzoic acid
CID 4738383
5-Methyl-1-phenylpyrazole-4-carboxylic acid
CID 145221
1-phenyl-3-(pyridin-4-yl)-1H-pyrazole-4-carboxylic acid
CID 976454
1,5-diphenyl-1H-pyrazole-4-carboxylic acid
CID 3801066
5-Cyclopropyl-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 22267908
1-(4-methylphenyl)-3-phenyl-1H-pyrazole-4-carboxylic acid
CID 2513400
1-benzyl-5-chloro-3-methyl-1H-pyrazole-4-carboxylic acid
CID 2393574
5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 839949
1,3-diphenyl-1H-pyrazole-4-carboxylic acid
CID 847409
1-(4-chlorophenyl)-1H-pyrazole-4-carboxylic acid
CID 10704295
methyl 5-[(E)-(carbamothioylhydrazinylidene)methyl]-1-(4-chlorophenyl)pyrazole-4-carboxylate
CID 9581014

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylic acid?
The IUPAC name of 1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylic acid (CID 2777583) is 1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylic acid?
The canonical SMILES for 1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylic acid is CCCc1c(C(=O)O)cnn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylic acid?
The InChIKey is RTLVBOYPVGHHGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c1-2-3-12-11(13(17)18)8-15-16(12)10-6-4-9(14)5-7-10/h4-8H,2-3H2,1H3,(H,17,18).
What are the key properties of 1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylic acid?
1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylic acid has a molecular weight of 264.71 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-propylpyrazole-4-carboxylic acid is sourced from PubChem (CID 2777583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).