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

C14H13ClF2N2O2 — CID 63266269

IUPAC5-chloro-3-(difluoromethyl)-1-(3-phenylpropyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1c(C(F)F)nn(CCCc2ccccc2)c1Cl
InChIInChI=1S/C14H13ClF2N2O2/c15-12-10(14(20)21)11(13(16)17)18-19(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6,13H,4,7-8H2,(H,20,21)
InChIKeyAIRYPOVMFAIGEO-UHFFFAOYSA-N
MW314.72 g/mol
LogP3.81
Rot. Bonds6

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

5-chloro-3-(difluoromethyl)-1-(3-phenylpropyl)pyrazole-4-carboxylic acid (PubChem CID 63266269) has the molecular formula C14H13ClF2N2O2 and a molecular weight of 314.72 g/mol. Its IUPAC name is 5-chloro-3-(difluoromethyl)-1-(3-phenylpropyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-3-(difluoromethyl)-1-(3-phenylpropyl)pyrazole-4-carboxylic acid
PubChem CID63266269
Molecular FormulaC14H13ClF2N2O2
Molecular Weight314.72 g/mol
Exact Mass314.06
IUPAC Name5-chloro-3-(difluoromethyl)-1-(3-phenylpropyl)pyrazole-4-carboxylic acid
SMILESO=C(O)c1c(C(F)F)nn(CCCc2ccccc2)c1Cl
InChIInChI=1S/C14H13ClF2N2O2/c15-12-10(14(20)21)11(13(16)17)18-19(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6,13H,4,7-8H2,(H,20,21)
InChIKeyAIRYPOVMFAIGEO-UHFFFAOYSA-N
XLogP3.81
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.72
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-chloro-1-((2-chlorophenyl)methyl)-3-methyl-1H-pyrazole-4-carboxylic acid
CID 2400451
1-Benzyl-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
CID 2826762
5-chloro-1-[(2,4-dichlorophenyl)methyl]-3-methyl-1H-pyrazole-4-carboxylic acid
CID 2113246
1-benzyl-5-chloro-3-methyl-1H-pyrazole-4-carboxylic acid
CID 2393574
1-benzyl-3-methyl-1H-pyrazole-4-carboxylic acid
CID 542800
5-Chloro-3-methyl-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 839949
5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methyl-1H-pyrazole-4-carboxylic acid
CID 2113290
1-Cyanoethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 3550569
1-benzyl-5-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 28557165
1-(4-chlorophenyl)-3,5-dimethyl-1H-pyrazole-4-carboxylic acid
CID 8077410
Cyanomethyl 1-benzyl-5-chloro-3-methylpyrazole-4-carboxylate
CID 2126193
5-chloro-1-[(4-fluorophenyl)methyl]-3-methyl-1H-pyrazole-4-carboxylic acid
CID 16227413

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-(difluoromethyl)-1-(3-phenylpropyl)pyrazole-4-carboxylic acid?
The IUPAC name of 5-chloro-3-(difluoromethyl)-1-(3-phenylpropyl)pyrazole-4-carboxylic acid (CID 63266269) is 5-chloro-3-(difluoromethyl)-1-(3-phenylpropyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 5-chloro-3-(difluoromethyl)-1-(3-phenylpropyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 5-chloro-3-(difluoromethyl)-1-(3-phenylpropyl)pyrazole-4-carboxylic acid is O=C(O)c1c(C(F)F)nn(CCCc2ccccc2)c1Cl.
What is the InChIKey of 5-chloro-3-(difluoromethyl)-1-(3-phenylpropyl)pyrazole-4-carboxylic acid?
The InChIKey is AIRYPOVMFAIGEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClF2N2O2/c15-12-10(14(20)21)11(13(16)17)18-19(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6,13H,4,7-8H2,(H,20,21).
What are the key properties of 5-chloro-3-(difluoromethyl)-1-(3-phenylpropyl)pyrazole-4-carboxylic acid?
5-chloro-3-(difluoromethyl)-1-(3-phenylpropyl)pyrazole-4-carboxylic acid has a molecular weight of 314.72 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-(difluoromethyl)-1-(3-phenylpropyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 63266269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).