(E)-2-methyl-3-(5-methyl-1-phenylpyrazol-4-yl)prop-2-enoic acid

C14H14N2O2 — CID 170873447

IUPAC(E)-2-methyl-3-(5-methyl-1-phenylpyrazol-4-yl)prop-2-enoic acid
SMILESC/C(=C\c1cnn(-c2ccccc2)c1C)C(=O)O
InChIInChI=1S/C14H14N2O2/c1-10(14(17)18)8-12-9-15-16(11(12)2)13-6-4-3-5-7-13/h3-9H,1-2H3,(H,17,18)/b10-8+
InChIKeyIVIJQZNNCGUFPJ-CSKARUKUSA-N
MW242.28 g/mol
LogP2.67
Rot. Bonds3

About (E)-2-methyl-3-(5-methyl-1-phenylpyrazol-4-yl)prop-2-enoic acid

(E)-2-methyl-3-(5-methyl-1-phenylpyrazol-4-yl)prop-2-enoic acid (PubChem CID 170873447) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is (E)-2-methyl-3-(5-methyl-1-phenylpyrazol-4-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(E)-2-methyl-3-(5-methyl-1-phenylpyrazol-4-yl)prop-2-enoic acid
PubChem CID170873447
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name(E)-2-methyl-3-(5-methyl-1-phenylpyrazol-4-yl)prop-2-enoic acid
SMILESC/C(=C\c1cnn(-c2ccccc2)c1C)C(=O)O
InChIInChI=1S/C14H14N2O2/c1-10(14(17)18)8-12-9-15-16(11(12)2)13-6-4-3-5-7-13/h3-9H,1-2H3,(H,17,18)/b10-8+
InChIKeyIVIJQZNNCGUFPJ-CSKARUKUSA-N
XLogP2.67
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.28
LogP ≤ 52.67
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

1,7-bis(5-methyl-1-phenylpyrazol-4-yl)hepta-1,6-diene-3,5-dione
CID 178184437
3-(5-methyl-1-phenylpyrazol-4-yl)propanoic acid
CID 82528795
(5-methyl-1-phenylpyrazol-4-yl)-phenylmethanone
CID 10706606
3-(2-formylphenyl)-2-methylprop-2-enoic acid
CID 54486948
5-methyl-1-phenyl-N-(2-phenylethyl)pyrazole-4-carboxamide
CID 11098783
ethyl 4-formyl-1-phenylpyrazole-5-carboxylate
CID 112757155
5-[2-(methylamino)ethyl]-1-phenylpyrazole-4-carbaldehyde
CID 89296931
N-(4-bromophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 41482979
3-[4-(2-carboxyprop-1-enyl)phenyl]-2-methylprop-2-enoic acid
CID 54467707
2-[1-(3-bromophenyl)-5-methylpyrazol-4-yl]acetic acid
CID 82528327
(E)-3-(2-methoxyphenyl)-1-(5-methyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 31247802
ethyl (Z)-3-[(5-methyl-1-phenylpyrazol-4-yl)amino]but-2-enoate
CID 70394620

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-3-(5-methyl-1-phenylpyrazol-4-yl)prop-2-enoic acid?
The IUPAC name of (E)-2-methyl-3-(5-methyl-1-phenylpyrazol-4-yl)prop-2-enoic acid (CID 170873447) is (E)-2-methyl-3-(5-methyl-1-phenylpyrazol-4-yl)prop-2-enoic acid.
What is the SMILES notation for (E)-2-methyl-3-(5-methyl-1-phenylpyrazol-4-yl)prop-2-enoic acid?
The canonical SMILES for (E)-2-methyl-3-(5-methyl-1-phenylpyrazol-4-yl)prop-2-enoic acid is C/C(=C\c1cnn(-c2ccccc2)c1C)C(=O)O.
What is the InChIKey of (E)-2-methyl-3-(5-methyl-1-phenylpyrazol-4-yl)prop-2-enoic acid?
The InChIKey is IVIJQZNNCGUFPJ-CSKARUKUSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-10(14(17)18)8-12-9-15-16(11(12)2)13-6-4-3-5-7-13/h3-9H,1-2H3,(H,17,18)/b10-8+.
What are the key properties of (E)-2-methyl-3-(5-methyl-1-phenylpyrazol-4-yl)prop-2-enoic acid?
(E)-2-methyl-3-(5-methyl-1-phenylpyrazol-4-yl)prop-2-enoic acid has a molecular weight of 242.28 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-methyl-3-(5-methyl-1-phenylpyrazol-4-yl)prop-2-enoic acid is sourced from PubChem (CID 170873447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).