(E)-3-[1-(3-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid

C14H13ClN2O2 — CID 82528130

IUPAC(E)-3-[1-(3-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1c(Cl)cccc1-n1ncc(/C=C/C(=O)O)c1C
InChIInChI=1S/C14H13ClN2O2/c1-9-12(15)4-3-5-13(9)17-10(2)11(8-16-17)6-7-14(18)19/h3-8H,1-2H3,(H,18,19)/b7-6+
InChIKeyHYUPZHXJKPAYEF-VOTSOKGWSA-N
MW276.72 g/mol
LogP3.24
Rot. Bonds3

About (E)-3-[1-(3-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid

(E)-3-[1-(3-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 82528130) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is (E)-3-[1-(3-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(3-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid
PubChem CID82528130
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Name(E)-3-[1-(3-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1c(Cl)cccc1-n1ncc(/C=C/C(=O)O)c1C
InChIInChI=1S/C14H13ClN2O2/c1-9-12(15)4-3-5-13(9)17-10(2)11(8-16-17)6-7-14(18)19/h3-8H,1-2H3,(H,18,19)/b7-6+
InChIKeyHYUPZHXJKPAYEF-VOTSOKGWSA-N
XLogP3.24
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid
CID 82528493
(E)-3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid
CID 82528031
(E)-3-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid
CID 82528089
(E)-3-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid
CID 82527668
[1-(3-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]methanol
CID 82528154
(E)-3-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enoic acid
CID 82528422
(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoic acid
CID 5374061
1,7-bis(5-methyl-1-phenylpyrazol-4-yl)hepta-1,6-diene-3,5-dione
CID 178184437
(Z)-3-(2,3-dichlorophenyl)prop-2-enoic acid
CID 2412390
1-(3-chloro-2-fluorophenyl)-5-methylpyrazole-4-carboxylic acid
CID 71255447
(E)-3-(2-chlorophenyl)prop-2-enoic acid
CID 700642
1-[1-(3-chloro-2-methylphenyl)-5-methyltriazol-4-yl]ethanone
CID 43671078

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(3-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(3-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid (CID 82528130) is (E)-3-[1-(3-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(3-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(3-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid is Cc1c(Cl)cccc1-n1ncc(/C=C/C(=O)O)c1C.
What is the InChIKey of (E)-3-[1-(3-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is HYUPZHXJKPAYEF-VOTSOKGWSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-9-12(15)4-3-5-13(9)17-10(2)11(8-16-17)6-7-14(18)19/h3-8H,1-2H3,(H,18,19)/b7-6+.
What are the key properties of (E)-3-[1-(3-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid?
(E)-3-[1-(3-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 276.72 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(3-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 82528130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).