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

C21H20N2O2 — CID 2526148

IUPAC(E)-3-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]prop-2-enoic acid
SMILESCc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)O)cc1C
InChIInChI=1S/C21H20N2O2/c1-15-8-9-18(12-16(15)2)21-19(10-11-20(24)25)14-23(22-21)13-17-6-4-3-5-7-17/h3-12,14H,13H2,1-2H3,(H,24,25)/b11-10+
InChIKeyLNCGEFSSDWFMHK-ZHACJKMWSA-N
MW332.40 g/mol
LogP4.31
Rot. Bonds5

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

(E)-3-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]prop-2-enoic acid (PubChem CID 2526148) has the molecular formula C21H20N2O2 and a molecular weight of 332.40 g/mol. Its IUPAC name is (E)-3-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]prop-2-enoic acid
PubChem CID2526148
Molecular FormulaC21H20N2O2
Molecular Weight332.40 g/mol
Exact Mass332.15
IUPAC Name(E)-3-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]prop-2-enoic acid
SMILESCc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)O)cc1C
InChIInChI=1S/C21H20N2O2/c1-15-8-9-18(12-16(15)2)21-19(10-11-20(24)25)14-23(22-21)13-17-6-4-3-5-7-17/h3-12,14H,13H2,1-2H3,(H,24,25)/b11-10+
InChIKeyLNCGEFSSDWFMHK-ZHACJKMWSA-N
XLogP4.31
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 54.31
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

Ipazilide Fumarate
CID 5284403
(2E)-3-(1-benzyl-3-phenyl-1H-pyrazol-4-yl)prop-2-enoic acid
CID 2565969
3-(1,3-Diphenyl-1h-pyrazol-4-yl)-acrylic acid
CID 706607
3-{1-[(2-chlorophenyl)methyl]-3-phenyl-1H-pyrazol-4-yl}prop-2-enoic acid
CID 2466753
(E)-3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid
CID 2474351
3-[1-benzyl-3-(pyridin-3-yl)-1H-pyrazol-4-yl]prop-2-enoic acid
CID 5940518
9-(3,4-Diphenyl-pyrazol-1-yl)-nonanoic acid
CID 10090958
(E)-3-[4-[(E)-2-phenyl-1-pyrazolo[1,5-a]pyridin-5-ylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66801915
(E)-3-[4-[(E)-1-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 86271281
US10087191, Example 55
CID 124148303
US10087191, Example 57
CID 124148374
US10087191, Example 14
CID 124148505

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]prop-2-enoic acid (CID 2526148) is (E)-3-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]prop-2-enoic acid is Cc1ccc(-c2nn(Cc3ccccc3)cc2/C=C/C(=O)O)cc1C.
What is the InChIKey of (E)-3-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is LNCGEFSSDWFMHK-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H20N2O2/c1-15-8-9-18(12-16(15)2)21-19(10-11-20(24)25)14-23(22-21)13-17-6-4-3-5-7-17/h3-12,14H,13H2,1-2H3,(H,24,25)/b11-10+.
What are the key properties of (E)-3-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]prop-2-enoic acid?
(E)-3-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 332.40 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-benzyl-3-(3,4-dimethylphenyl)pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 2526148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).