(E)-3-[5-chloro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid

C15H15ClN2O3 — CID 114859083

IUPAC(E)-3-[5-chloro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid
SMILESCC(C)n1cc(Oc2ccc(Cl)cc2/C=C/C(=O)O)cn1
InChIInChI=1S/C15H15ClN2O3/c1-10(2)18-9-13(8-17-18)21-14-5-4-12(16)7-11(14)3-6-15(19)20/h3-10H,1-2H3,(H,19,20)/b6-3+
InChIKeyPKXVSPMAROYOGS-ZZXKWVIFSA-N
MW306.75 g/mol
LogP4.01
Rot. Bonds5

About (E)-3-[5-chloro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid

(E)-3-[5-chloro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid (PubChem CID 114859083) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is (E)-3-[5-chloro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-chloro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid
PubChem CID114859083
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name(E)-3-[5-chloro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid
SMILESCC(C)n1cc(Oc2ccc(Cl)cc2/C=C/C(=O)O)cn1
InChIInChI=1S/C15H15ClN2O3/c1-10(2)18-9-13(8-17-18)21-14-5-4-12(16)7-11(14)3-6-15(19)20/h3-10H,1-2H3,(H,19,20)/b6-3+
InChIKeyPKXVSPMAROYOGS-ZZXKWVIFSA-N
XLogP4.01
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 ≤ 54.01
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-[3-chloro-4-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid
CID 116802460
5-chloro-N'-hydroxy-2-(1-propan-2-ylpyrazol-4-yl)oxybenzenecarboximidamide
CID 116801481
3-[5-chloro-2-[2-(3-methylbutoxy)ethoxy]phenyl]prop-2-enoic acid
CID 76905044
3-[5-chloro-2-(trifluoromethoxy)phenyl]prop-2-enoic acid
CID 57367860
(E)-3-[5-chloro-2-(4-chloropyrazol-1-yl)phenyl]prop-2-enoic acid
CID 114858757
(E)-3-[5-chloro-2-(3-chloro-2-fluorophenoxy)phenyl]prop-2-enoic acid
CID 114859072
(E)-3-[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid
CID 116802431
(E)-3-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid
CID 82528089
3,6-dichloro-4-(1-propan-2-ylpyrazol-4-yl)oxypyridazine
CID 116801133
3-[5-chloro-2-[(2-ethyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-enoic acid
CID 77098685
3-(5-chloro-2-methylphenyl)prop-2-enoic acid
CID 54186583
(E)-3-[2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-chlorophenyl]prop-2-enoic acid
CID 43324972

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-chloro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-chloro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid (CID 114859083) is (E)-3-[5-chloro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-chloro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-chloro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid is CC(C)n1cc(Oc2ccc(Cl)cc2/C=C/C(=O)O)cn1.
What is the InChIKey of (E)-3-[5-chloro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid?
The InChIKey is PKXVSPMAROYOGS-ZZXKWVIFSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-10(2)18-9-13(8-17-18)21-14-5-4-12(16)7-11(14)3-6-15(19)20/h3-10H,1-2H3,(H,19,20)/b6-3+.
What are the key properties of (E)-3-[5-chloro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid?
(E)-3-[5-chloro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid has a molecular weight of 306.75 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-chloro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid is sourced from PubChem (CID 114859083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).