2-[1-(3-chloro-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid

C14H12ClN3O2 — CID 62496041

IUPAC2-[1-(3-chloro-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(-c2cccc(Cl)c2C#N)c(C)c1CC(=O)O
InChIInChI=1S/C14H12ClN3O2/c1-8-10(6-14(19)20)9(2)18(17-8)13-5-3-4-12(15)11(13)7-16/h3-5H,6H2,1-2H3,(H,19,20)
InChIKeyZMZDSXQXKQKMJS-UHFFFAOYSA-N
MW289.72 g/mol
LogP2.64
Rot. Bonds3

About 2-[1-(3-chloro-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid

2-[1-(3-chloro-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid (PubChem CID 62496041) has the molecular formula C14H12ClN3O2 and a molecular weight of 289.72 g/mol. Its IUPAC name is 2-[1-(3-chloro-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3-chloro-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
PubChem CID62496041
Molecular FormulaC14H12ClN3O2
Molecular Weight289.72 g/mol
Exact Mass289.06
IUPAC Name2-[1-(3-chloro-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid
SMILESCc1nn(-c2cccc(Cl)c2C#N)c(C)c1CC(=O)O
InChIInChI=1S/C14H12ClN3O2/c1-8-10(6-14(19)20)9(2)18(17-8)13-5-3-4-12(15)11(13)7-16/h3-5H,6H2,1-2H3,(H,19,20)
InChIKeyZMZDSXQXKQKMJS-UHFFFAOYSA-N
XLogP2.64
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.72
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chloro-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The IUPAC name of 2-[1-(3-chloro-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid (CID 62496041) is 2-[1-(3-chloro-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(3-chloro-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The canonical SMILES for 2-[1-(3-chloro-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid is Cc1nn(-c2cccc(Cl)c2C#N)c(C)c1CC(=O)O.
What is the InChIKey of 2-[1-(3-chloro-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
The InChIKey is ZMZDSXQXKQKMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN3O2/c1-8-10(6-14(19)20)9(2)18(17-8)13-5-3-4-12(15)11(13)7-16/h3-5H,6H2,1-2H3,(H,19,20).
What are the key properties of 2-[1-(3-chloro-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid?
2-[1-(3-chloro-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid has a molecular weight of 289.72 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chloro-2-cyanophenyl)-3,5-dimethylpyrazol-4-yl]acetic acid is sourced from PubChem (CID 62496041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).