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

C14H13ClN2O3 — CID 82528089

IUPAC(E)-3-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid
SMILESCOc1ccc(Cl)cc1-n1ncc(/C=C/C(=O)O)c1C
InChIInChI=1S/C14H13ClN2O3/c1-9-10(3-6-14(18)19)8-16-17(9)12-7-11(15)4-5-13(12)20-2/h3-8H,1-2H3,(H,18,19)/b6-3+
InChIKeyRAOSKJAYUKZSTD-ZZXKWVIFSA-N
MW292.72 g/mol
LogP2.94
Rot. Bonds4

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

(E)-3-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 82528089) has the molecular formula C14H13ClN2O3 and a molecular weight of 292.72 g/mol. Its IUPAC name is (E)-3-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid
PubChem CID82528089
Molecular FormulaC14H13ClN2O3
Molecular Weight292.72 g/mol
Exact Mass292.06
IUPAC Name(E)-3-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid
SMILESCOc1ccc(Cl)cc1-n1ncc(/C=C/C(=O)O)c1C
InChIInChI=1S/C14H13ClN2O3/c1-9-10(3-6-14(18)19)8-16-17(9)12-7-11(15)4-5-13(12)20-2/h3-8H,1-2H3,(H,18,19)/b6-3+
InChIKeyRAOSKJAYUKZSTD-ZZXKWVIFSA-N
XLogP2.94
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1-(3-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid
CID 82528130
1-(5-chloro-2-methoxyphenyl)-4-(chloromethyl)-5-methylpyrazole
CID 82528095
(E)-3-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enoic acid
CID 82528422
(E)-3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid
CID 82528493
3-[5-chloro-2-[2-(2-methoxyphenoxy)ethoxy]phenyl]prop-2-enoic acid
CID 20985993
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoic acid
CID 5374061
(E)-3-(5-chloro-2-methoxyphenyl)prop-2-enoyl chloride
CID 19317726
(E)-3-[5-chloro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid
CID 114859083
(E)-3-[5-chloro-2-(4-chloropyrazol-1-yl)phenyl]prop-2-enoic acid
CID 114858757
3-acetyl-1-(5-chloro-2-methoxyphenyl)-6-methylpyridazin-4-one
CID 82420543
3-[5-(4-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid
CID 69206018

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid (CID 82528089) is (E)-3-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid is COc1ccc(Cl)cc1-n1ncc(/C=C/C(=O)O)c1C.
What is the InChIKey of (E)-3-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is RAOSKJAYUKZSTD-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H13ClN2O3/c1-9-10(3-6-14(18)19)8-16-17(9)12-7-11(15)4-5-13(12)20-2/h3-8H,1-2H3,(H,18,19)/b6-3+.
What are the key properties of (E)-3-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid?
(E)-3-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 292.72 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 82528089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).