(E)-3-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enoic acid

C16H18N2O2 — CID 82528422

IUPAC(E)-3-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enoic acid
SMILESCc1cc(C)c(-n2ncc(/C=C/C(=O)O)c2C)c(C)c1
InChIInChI=1S/C16H18N2O2/c1-10-7-11(2)16(12(3)8-10)18-13(4)14(9-17-18)5-6-15(19)20/h5-9H,1-4H3,(H,19,20)/b6-5+
InChIKeyDMWHAMZLGKFOCI-AATRIKPKSA-N
MW270.33 g/mol
LogP3.20
Rot. Bonds3

About (E)-3-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enoic acid

(E)-3-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enoic acid (PubChem CID 82528422) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is (E)-3-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enoic acid
PubChem CID82528422
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name(E)-3-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enoic acid
SMILESCc1cc(C)c(-n2ncc(/C=C/C(=O)O)c2C)c(C)c1
InChIInChI=1S/C16H18N2O2/c1-10-7-11(2)16(12(3)8-10)18-13(4)14(9-17-18)5-6-15(19)20/h5-9H,1-4H3,(H,19,20)/b6-5+
InChIKeyDMWHAMZLGKFOCI-AATRIKPKSA-N
XLogP3.20
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.20
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

(E)-3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid
CID 82528493
(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoic acid
CID 5374061
(E)-3-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid
CID 82528089
(E)-3-[1-(3-chloro-2-methylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid
CID 82528130
(E)-3-[5-methyl-1-[2-(trifluoromethyl)phenyl]pyrazol-4-yl]prop-2-enoic acid
CID 82528031
1,7-bis(5-methyl-1-phenylpyrazol-4-yl)hepta-1,6-diene-3,5-dione
CID 178184437
(E)-3-(2,6,8-trimethylquinolin-4-yl)prop-2-enoic acid
CID 82448534
5-tert-butyl-1-(2,4,6-trimethylphenyl)pyrazole-4-carboxylic acid
CID 82361302
3-[2-methyl-4-(4-methylpyrazol-1-yl)phenyl]prop-2-enoic acid
CID 76936574
(E)-3-(5,7-dimethyl-1H-indol-3-yl)prop-2-enoic acid
CID 82492862
(E)-3-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid
CID 82527668
(E)-3-(2-methoxy-4,6-dimethylphenyl)prop-2-enoic acid
CID 82492148

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enoic acid (CID 82528422) is (E)-3-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enoic acid is Cc1cc(C)c(-n2ncc(/C=C/C(=O)O)c2C)c(C)c1.
What is the InChIKey of (E)-3-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enoic acid?
The InChIKey is DMWHAMZLGKFOCI-AATRIKPKSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-10-7-11(2)16(12(3)8-10)18-13(4)14(9-17-18)5-6-15(19)20/h5-9H,1-4H3,(H,19,20)/b6-5+.
What are the key properties of (E)-3-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enoic acid?
(E)-3-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enoic acid has a molecular weight of 270.33 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 82528422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).