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

C15H15ClN2O3 — CID 103003836

IUPAC(E)-3-[3-chloro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESCn1cc(CCOc2ccc(/C=C/C(=O)O)cc2Cl)cn1
InChIInChI=1S/C15H15ClN2O3/c1-18-10-12(9-17-18)6-7-21-14-4-2-11(8-13(14)16)3-5-15(19)20/h2-5,8-10H,6-7H2,1H3,(H,19,20)/b5-3+
InChIKeyGMTPBQLSVILSJU-HWKANZROSA-N
MW306.75 g/mol
LogP2.79
Rot. Bonds6

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

(E)-3-[3-chloro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-enoic acid (PubChem CID 103003836) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is (E)-3-[3-chloro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[3-chloro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-enoic acid
PubChem CID103003836
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name(E)-3-[3-chloro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-enoic acid
SMILESCn1cc(CCOc2ccc(/C=C/C(=O)O)cc2Cl)cn1
InChIInChI=1S/C15H15ClN2O3/c1-18-10-12(9-17-18)6-7-21-14-4-2-11(8-13(14)16)3-5-15(19)20/h2-5,8-10H,6-7H2,1H3,(H,19,20)/b5-3+
InChIKeyGMTPBQLSVILSJU-HWKANZROSA-N
XLogP2.79
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 52.79
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-(4-methoxybutoxy)phenyl]prop-2-enoic acid
CID 104648161
(E)-3-[3-chloro-4-[(1-methyltriazol-4-yl)methoxy]phenyl]prop-2-enoic acid
CID 107044178
(E)-3-[3-chloro-4-(3-methylbut-3-enoxy)phenyl]prop-2-enoic acid
CID 114472912
(E)-3-[4-(3-amino-3-oxopropoxy)-3-chlorophenyl]prop-2-enoic acid
CID 55207743
3-[3-chloro-4-[(4-fluorophenyl)methoxy]phenyl]prop-2-enoic acid
CID 900841
acetic acid;4-(3-aminopropoxy)-3-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 154904797
(E)-3-[3-chloro-4-(2-propylsulfonylethoxy)phenyl]prop-2-enoic acid
CID 106726654
3-[3-chloro-4-[3-(ethylamino)-3-oxopropoxy]phenyl]prop-2-enoic acid
CID 76939813
(E)-3-[3-chloro-4-(1-ethylpyrazol-4-yl)oxyphenyl]prop-2-enoic acid
CID 116802431
3-[3-chloro-4-[2-(dimethylamino)-2-oxoethoxy]phenyl]prop-2-enoic acid
CID 76914652
3-(4-but-2-ynoxy-3-chlorophenyl)prop-2-enoic acid
CID 76939183
2,5-dichloro-4-[2-(1-methylpyrazol-4-yl)ethoxy]benzenesulfonyl chloride
CID 103000398

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-chloro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[3-chloro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-enoic acid (CID 103003836) is (E)-3-[3-chloro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[3-chloro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[3-chloro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-enoic acid is Cn1cc(CCOc2ccc(/C=C/C(=O)O)cc2Cl)cn1.
What is the InChIKey of (E)-3-[3-chloro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-enoic acid?
The InChIKey is GMTPBQLSVILSJU-HWKANZROSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-18-10-12(9-17-18)6-7-21-14-4-2-11(8-13(14)16)3-5-15(19)20/h2-5,8-10H,6-7H2,1H3,(H,19,20)/b5-3+.
What are the key properties of (E)-3-[3-chloro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-enoic acid?
(E)-3-[3-chloro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-enoic acid has a molecular weight of 306.75 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-chloro-4-[2-(1-methylpyrazol-4-yl)ethoxy]phenyl]prop-2-enoic acid is sourced from PubChem (CID 103003836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).