(E)-3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid

C15H16N2O2 — CID 82528493

IUPAC(E)-3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1cccc(C)c1-n1ncc(/C=C/C(=O)O)c1C
InChIInChI=1S/C15H16N2O2/c1-10-5-4-6-11(2)15(10)17-12(3)13(9-16-17)7-8-14(18)19/h4-9H,1-3H3,(H,18,19)/b8-7+
InChIKeyTXBTUPUJCVZLJC-BQYQJAHWSA-N
MW256.31 g/mol
LogP2.90
Rot. Bonds3

About (E)-3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid

(E)-3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid (PubChem CID 82528493) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is (E)-3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid
PubChem CID82528493
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC Name(E)-3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid
SMILESCc1cccc(C)c1-n1ncc(/C=C/C(=O)O)c1C
InChIInChI=1S/C15H16N2O2/c1-10-5-4-6-11(2)15(10)17-12(3)13(9-16-17)7-8-14(18)19/h4-9H,1-3H3,(H,18,19)/b8-7+
InChIKeyTXBTUPUJCVZLJC-BQYQJAHWSA-N
XLogP2.90
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.90
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-[5-methyl-1-(2,4,6-trimethylphenyl)pyrazol-4-yl]prop-2-enoic acid
CID 82528422
(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
(E)-3-(1,5-dimethylpyrazol-4-yl)prop-2-enoic acid
CID 5374061
(E)-3-[1-(2,6-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 39368318
1,7-bis(5-methyl-1-phenylpyrazol-4-yl)hepta-1,6-diene-3,5-dione
CID 178184437
(E)-3-[1-(2,3-dimethylphenyl)-5-(trifluoromethyl)pyrazol-4-yl]prop-2-enoic acid
CID 82527668
(E)-3-[1-(5-chloro-2-methoxyphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid
CID 82528089
(E)-3-[5-(3-chlorophenyl)-1-methylpyrazol-4-yl]prop-2-enoic acid
CID 69209104
(E)-3-[1-(2,3-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 16769598
4-(chloromethyl)-1-(2,6-dimethylphenyl)-5-methylpyrazole
CID 82528507
3-(2-ethenyl-6-methylphenyl)prop-2-enoic acid
CID 67304949

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid (CID 82528493) is (E)-3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid is Cc1cccc(C)c1-n1ncc(/C=C/C(=O)O)c1C.
What is the InChIKey of (E)-3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid?
The InChIKey is TXBTUPUJCVZLJC-BQYQJAHWSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-10-5-4-6-11(2)15(10)17-12(3)13(9-16-17)7-8-14(18)19/h4-9H,1-3H3,(H,18,19)/b8-7+.
What are the key properties of (E)-3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid?
(E)-3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid has a molecular weight of 256.31 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(2,6-dimethylphenyl)-5-methylpyrazol-4-yl]prop-2-enoic acid is sourced from PubChem (CID 82528493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).