1-(4-chloro-3-fluoro-2-methylphenyl)pyrazole-4-carboxylic acid;propane

C14H16ClFN2O2 — CID 145240893

IUPAC1-(4-chloro-3-fluoro-2-methylphenyl)pyrazole-4-carboxylic acid;propane
SMILESCCC.Cc1c(-n2cc(C(=O)O)cn2)ccc(Cl)c1F
InChIInChI=1S/C11H8ClFN2O2.C3H8/c1-6-9(3-2-8(12)10(6)13)15-5-7(4-14-15)11(16)17;1-3-2/h2-5H,1H3,(H,16,17);3H2,1-2H3
InChIKeySHTSECFTZPFJJX-UHFFFAOYSA-N
MW298.75 g/mol
LogP4.09
Rot. Bonds2

About 1-(4-chloro-3-fluoro-2-methylphenyl)pyrazole-4-carboxylic acid;propane

1-(4-chloro-3-fluoro-2-methylphenyl)pyrazole-4-carboxylic acid;propane (PubChem CID 145240893) has the molecular formula C14H16ClFN2O2 and a molecular weight of 298.75 g/mol. Its IUPAC name is 1-(4-chloro-3-fluoro-2-methylphenyl)pyrazole-4-carboxylic acid;propane.

Molecular Properties

Compound Name1-(4-chloro-3-fluoro-2-methylphenyl)pyrazole-4-carboxylic acid;propane
PubChem CID145240893
Molecular FormulaC14H16ClFN2O2
Molecular Weight298.75 g/mol
Exact Mass298.09
IUPAC Name1-(4-chloro-3-fluoro-2-methylphenyl)pyrazole-4-carboxylic acid;propane
SMILESCCC.Cc1c(-n2cc(C(=O)O)cn2)ccc(Cl)c1F
InChIInChI=1S/C11H8ClFN2O2.C3H8/c1-6-9(3-2-8(12)10(6)13)15-5-7(4-14-15)11(16)17;1-3-2/h2-5H,1H3,(H,16,17);3H2,1-2H3
InChIKeySHTSECFTZPFJJX-UHFFFAOYSA-N
XLogP4.09
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.75
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chloro-3-fluoro-2-methylphenyl)-4-(trifluoromethyl)pyrazole
CID 118286964
4-chloro-3-(4-methylpyrazol-1-yl)benzoic acid
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4-chloro-3-fluoro-2-methylbenzoic acid
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1-(4-ethylphenyl)pyrazole-4-carboxylic acid
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1-(3-fluoro-4-formyl-2-pyridinyl)pyrazole-4-carboxylic acid
CID 165460662
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1-(2-propoxyphenyl)pyrazole-4-carboxylic acid
CID 82365555
1-(4-ethoxycarbonylphenyl)pyrazole-4-carboxylic acid
CID 82365495
2-bromo-3-fluoro-4-(4-methylpyrazol-1-yl)benzoic acid
CID 107540586
1-[1-(2-fluorophenyl)pyrazol-4-yl]propan-1-one
CID 134608302
1-(5-fluoro-4-methyl-1H-benzimidazol-2-yl)pyrazole-4-carboxylic acid
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CID 79522262

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3-fluoro-2-methylphenyl)pyrazole-4-carboxylic acid;propane?
The IUPAC name of 1-(4-chloro-3-fluoro-2-methylphenyl)pyrazole-4-carboxylic acid;propane (CID 145240893) is 1-(4-chloro-3-fluoro-2-methylphenyl)pyrazole-4-carboxylic acid;propane.
What is the SMILES notation for 1-(4-chloro-3-fluoro-2-methylphenyl)pyrazole-4-carboxylic acid;propane?
The canonical SMILES for 1-(4-chloro-3-fluoro-2-methylphenyl)pyrazole-4-carboxylic acid;propane is CCC.Cc1c(-n2cc(C(=O)O)cn2)ccc(Cl)c1F.
What is the InChIKey of 1-(4-chloro-3-fluoro-2-methylphenyl)pyrazole-4-carboxylic acid;propane?
The InChIKey is SHTSECFTZPFJJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClFN2O2.C3H8/c1-6-9(3-2-8(12)10(6)13)15-5-7(4-14-15)11(16)17;1-3-2/h2-5H,1H3,(H,16,17);3H2,1-2H3.
What are the key properties of 1-(4-chloro-3-fluoro-2-methylphenyl)pyrazole-4-carboxylic acid;propane?
1-(4-chloro-3-fluoro-2-methylphenyl)pyrazole-4-carboxylic acid;propane has a molecular weight of 298.75 g/mol, XLogP of 4.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-fluoro-2-methylphenyl)pyrazole-4-carboxylic acid;propane is sourced from PubChem (CID 145240893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).