(E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid

C20H18N2O3 — CID 2526129

IUPAC(E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid
SMILESCOc1ccccc1-c1nn(Cc2ccccc2)cc1/C=C/C(=O)O
InChIInChI=1S/C20H18N2O3/c1-25-18-10-6-5-9-17(18)20-16(11-12-19(23)24)14-22(21-20)13-15-7-3-2-4-8-15/h2-12,14H,13H2,1H3,(H,23,24)/b12-11+
InChIKeyWDLBGYAIDUCZMC-VAWYXSNFSA-N
MW334.38 g/mol
LogP3.70
Rot. Bonds6

About (E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid

(E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid (PubChem CID 2526129) has the molecular formula C20H18N2O3 and a molecular weight of 334.38 g/mol. Its IUPAC name is (E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid
PubChem CID2526129
Molecular FormulaC20H18N2O3
Molecular Weight334.38 g/mol
Exact Mass334.13
IUPAC Name(E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid
SMILESCOc1ccccc1-c1nn(Cc2ccccc2)cc1/C=C/C(=O)O
InChIInChI=1S/C20H18N2O3/c1-25-18-10-6-5-9-17(18)20-16(11-12-19(23)24)14-22(21-20)13-15-7-3-2-4-8-15/h2-12,14H,13H2,1H3,(H,23,24)/b12-11+
InChIKeyWDLBGYAIDUCZMC-VAWYXSNFSA-N
XLogP3.70
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 53.70
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

[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methanol
CID 882911
3-(3-methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 2377173
[1-benzyl-3-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanol
CID 2496576
(NE)-N-[[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]hydroxylamine
CID 6894322
2-(3-{2-[(4-fluorobenzyl)oxy]phenyl}-1H-pyrazol-1-yl)-1-ethanol
CID 1485523
1-benzyl-3-(3-methoxyphenyl)-1H-pyrazole-4-carboxylic acid
CID 2608796
3-(4-Methoxyphenyl)-1-phenyl-1H-pyrazole-4-carboxylic acid
CID 788035
(8-methylchromeno[4,3-c]pyrazol-1(4H)-yl)acetic acid
CID 3237542
Acetic acid, [3-[2-(3,4-diphenyl-1H-pyrazol-1-yl)ethyl]phenoxy]-
CID 10000925
[3-[2-(4,5-diphenyl-1H-pyrazole-1-yl)ethyl]phenoxy]acetic acid
CID 10475983
2-[3-(4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]acetic acid
CID 3646870
Methyl 3-(4-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 740223

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid (CID 2526129) is (E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid is COc1ccccc1-c1nn(Cc2ccccc2)cc1/C=C/C(=O)O.
What is the InChIKey of (E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is WDLBGYAIDUCZMC-VAWYXSNFSA-N. The full InChI is InChI=1S/C20H18N2O3/c1-25-18-10-6-5-9-17(18)20-16(11-12-19(23)24)14-22(21-20)13-15-7-3-2-4-8-15/h2-12,14H,13H2,1H3,(H,23,24)/b12-11+.
What are the key properties of (E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid?
(E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 334.38 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-benzyl-3-(2-methoxyphenyl)pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 2526129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).