3-[2-methyl-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enoic acid

C14H14N2O2 — CID 76936574

IUPAC3-[2-methyl-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enoic acid
SMILESCc1cnn(-c2ccc(C=CC(=O)O)c(C)c2)c1
InChIInChI=1S/C14H14N2O2/c1-10-8-15-16(9-10)13-5-3-12(11(2)7-13)4-6-14(17)18/h3-9H,1-2H3,(H,17,18)
InChIKeyMVKIZKSOJIDQCS-UHFFFAOYSA-N
MW242.28 g/mol
LogP2.59
Rot. Bonds3

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

3-[2-methyl-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enoic acid (PubChem CID 76936574) has the molecular formula C14H14N2O2 and a molecular weight of 242.28 g/mol. Its IUPAC name is 3-[2-methyl-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[2-methyl-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enoic acid
PubChem CID76936574
Molecular FormulaC14H14N2O2
Molecular Weight242.28 g/mol
Exact Mass242.11
IUPAC Name3-[2-methyl-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enoic acid
SMILESCc1cnn(-c2ccc(C=CC(=O)O)c(C)c2)c1
InChIInChI=1S/C14H14N2O2/c1-10-8-15-16(9-10)13-5-3-12(11(2)7-13)4-6-14(17)18/h3-9H,1-2H3,(H,17,18)
InChIKeyMVKIZKSOJIDQCS-UHFFFAOYSA-N
XLogP2.59
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 ≤ 52.59
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

3-[4-(4-bromopyrazol-1-yl)-2-methylphenyl]prop-2-enoic acid
CID 76936594
1-(3,4-dimethylphenyl)-4-methylpyrazole
CID 148851288
3-[4-(1,3-dihydroisoindol-2-yl)-2-methylphenyl]prop-2-enoic acid
CID 76937352
4-[(E)-2-carboxyethenyl]-3-methylphenolate
CID 54694662
(E)-3-(4-iodo-2-methylphenyl)prop-2-enoic acid
CID 69072745
3-(4-formyl-2-methylphenyl)prop-2-enoic acid
CID 169460435
3-[2-methyl-4-(2-methylpiperidin-1-yl)phenyl]prop-2-enoic acid
CID 76936659
2-amino-4-(4-methylpyrazol-1-yl)phenol
CID 84662036
3-[4-[4-(methoxymethyl)piperidin-1-yl]-2-methylphenyl]prop-2-enoic acid
CID 76997447
(E)-3-[4-(4-chloro-3-methylphenoxy)-2-methylphenyl]prop-2-enoic acid
CID 63545268
(E)-3-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enoic acid
CID 82528422
1-(4-bromo-3-methylphenyl)pyrazole-4-carboxylic acid
CID 82489333

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enoic acid?
The IUPAC name of 3-[2-methyl-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enoic acid (CID 76936574) is 3-[2-methyl-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[2-methyl-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[2-methyl-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enoic acid is Cc1cnn(-c2ccc(C=CC(=O)O)c(C)c2)c1.
What is the InChIKey of 3-[2-methyl-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enoic acid?
The InChIKey is MVKIZKSOJIDQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O2/c1-10-8-15-16(9-10)13-5-3-12(11(2)7-13)4-6-14(17)18/h3-9H,1-2H3,(H,17,18).
What are the key properties of 3-[2-methyl-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enoic acid?
3-[2-methyl-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enoic acid has a molecular weight of 242.28 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enoic acid is sourced from PubChem (CID 76936574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).