3-(3-chloro-4-pyrazol-1-ylphenyl)-2,2-dimethylpropanoic acid

C14H15ClN2O2 — CID 117446996

IUPAC3-(3-chloro-4-pyrazol-1-ylphenyl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(-n2cccn2)c(Cl)c1)C(=O)O
InChIInChI=1S/C14H15ClN2O2/c1-14(2,13(18)19)9-10-4-5-12(11(15)8-10)17-7-3-6-16-17/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyRVUMIINNOMCZJX-UHFFFAOYSA-N
MW278.74 g/mol
LogP3.18
Rot. Bonds4

About 3-(3-chloro-4-pyrazol-1-ylphenyl)-2,2-dimethylpropanoic acid

3-(3-chloro-4-pyrazol-1-ylphenyl)-2,2-dimethylpropanoic acid (PubChem CID 117446996) has the molecular formula C14H15ClN2O2 and a molecular weight of 278.74 g/mol. Its IUPAC name is 3-(3-chloro-4-pyrazol-1-ylphenyl)-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-(3-chloro-4-pyrazol-1-ylphenyl)-2,2-dimethylpropanoic acid
PubChem CID117446996
Molecular FormulaC14H15ClN2O2
Molecular Weight278.74 g/mol
Exact Mass278.08
IUPAC Name3-(3-chloro-4-pyrazol-1-ylphenyl)-2,2-dimethylpropanoic acid
SMILESCC(C)(Cc1ccc(-n2cccn2)c(Cl)c1)C(=O)O
InChIInChI=1S/C14H15ClN2O2/c1-14(2,13(18)19)9-10-4-5-12(11(15)8-10)17-7-3-6-16-17/h3-8H,9H2,1-2H3,(H,18,19)
InChIKeyRVUMIINNOMCZJX-UHFFFAOYSA-N
XLogP3.18
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.74
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-pyrazol-1-ylphenyl)-2,2-dimethylpropanoic acid?
The IUPAC name of 3-(3-chloro-4-pyrazol-1-ylphenyl)-2,2-dimethylpropanoic acid (CID 117446996) is 3-(3-chloro-4-pyrazol-1-ylphenyl)-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-(3-chloro-4-pyrazol-1-ylphenyl)-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-(3-chloro-4-pyrazol-1-ylphenyl)-2,2-dimethylpropanoic acid is CC(C)(Cc1ccc(-n2cccn2)c(Cl)c1)C(=O)O.
What is the InChIKey of 3-(3-chloro-4-pyrazol-1-ylphenyl)-2,2-dimethylpropanoic acid?
The InChIKey is RVUMIINNOMCZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O2/c1-14(2,13(18)19)9-10-4-5-12(11(15)8-10)17-7-3-6-16-17/h3-8H,9H2,1-2H3,(H,18,19).
What are the key properties of 3-(3-chloro-4-pyrazol-1-ylphenyl)-2,2-dimethylpropanoic acid?
3-(3-chloro-4-pyrazol-1-ylphenyl)-2,2-dimethylpropanoic acid has a molecular weight of 278.74 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 3-(3-chloro-4-pyrazol-1-ylphenyl)-2,2-dimethylpropanoic acid is sourced from PubChem (CID 117446996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).