3-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid

C15H15ClN2O3 — CID 77103752

IUPAC3-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1nn(C)c(COc2ccccc2C=CC(=O)O)c1Cl
InChIInChI=1S/C15H15ClN2O3/c1-10-15(16)12(18(2)17-10)9-21-13-6-4-3-5-11(13)7-8-14(19)20/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyMWKXNGYIXICXFA-UHFFFAOYSA-N
MW306.75 g/mol
LogP3.06
Rot. Bonds5

About 3-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid

3-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid (PubChem CID 77103752) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 3-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid
PubChem CID77103752
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name3-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid
SMILESCc1nn(C)c(COc2ccccc2C=CC(=O)O)c1Cl
InChIInChI=1S/C15H15ClN2O3/c1-10-15(16)12(18(2)17-10)9-21-13-6-4-3-5-11(13)7-8-14(19)20/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyMWKXNGYIXICXFA-UHFFFAOYSA-N
XLogP3.06
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid (CID 77103752) is 3-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid is Cc1nn(C)c(COc2ccccc2C=CC(=O)O)c1Cl.
What is the InChIKey of 3-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid?
The InChIKey is MWKXNGYIXICXFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-10-15(16)12(18(2)17-10)9-21-13-6-4-3-5-11(13)7-8-14(19)20/h3-8H,9H2,1-2H3,(H,19,20).
What are the key properties of 3-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid?
3-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid has a molecular weight of 306.75 g/mol, XLogP of 3.06, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(4-chloro-1,3-dimethylpyrazol-5-yl)methoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77103752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).