2-ethyl-4-(4-phenylpyrazol-1-yl)but-2-enoic acid

C15H16N2O2 — CID 77101846

IUPAC2-ethyl-4-(4-phenylpyrazol-1-yl)but-2-enoic acid
SMILESCCC(=CCn1cc(-c2ccccc2)cn1)C(=O)O
InChIInChI=1S/C15H16N2O2/c1-2-12(15(18)19)8-9-17-11-14(10-16-17)13-6-4-3-5-7-13/h3-8,10-11H,2,9H2,1H3,(H,18,19)
InChIKeyQCCCBEFKBUFMDO-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.97
Rot. Bonds5

About 2-ethyl-4-(4-phenylpyrazol-1-yl)but-2-enoic acid

2-ethyl-4-(4-phenylpyrazol-1-yl)but-2-enoic acid (PubChem CID 77101846) has the molecular formula C15H16N2O2 and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-ethyl-4-(4-phenylpyrazol-1-yl)but-2-enoic acid.

Molecular Properties

Compound Name2-ethyl-4-(4-phenylpyrazol-1-yl)but-2-enoic acid
PubChem CID77101846
Molecular FormulaC15H16N2O2
Molecular Weight256.30 g/mol
Exact Mass256.12
IUPAC Name2-ethyl-4-(4-phenylpyrazol-1-yl)but-2-enoic acid
SMILESCCC(=CCn1cc(-c2ccccc2)cn1)C(=O)O
InChIInChI=1S/C15H16N2O2/c1-2-12(15(18)19)8-9-17-11-14(10-16-17)13-6-4-3-5-7-13/h3-8,10-11H,2,9H2,1H3,(H,18,19)
InChIKeyQCCCBEFKBUFMDO-UHFFFAOYSA-N
XLogP2.97
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.97
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

(2E)-3-(1-benzyl-3-phenyl-1H-pyrazol-4-yl)prop-2-enoic acid
CID 2565969
1-Benzyl-1H-pyrazole-4-carboxylic acid
CID 6483876
1-benzyl-3-methyl-1H-pyrazole-4-carboxylic acid
CID 542800
(E)-3-[4-[(E)-1-[4-(1-methylpyrazol-4-yl)phenyl]-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 86271281
3-[1-benzyl-3-(3,4-dimethylphenyl)-1H-pyrazol-4-yl]prop-2-enoic acid
CID 2526148
3-[1-benzyl-3-(4-ethylphenyl)-1H-pyrazol-4-yl]prop-2-enoic acid
CID 6235451
3-{1-[(4-methylphenyl)methyl]-3-phenyl-1H-pyrazol-4-yl}prop-2-enoic acid
CID 6235469
(E)-3-[1-(2-cyanoethyl)-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoic acid
CID 2473216
Fezolamine Fumarate
CID 6435397
(2E)-3-[1-benzyl-3-(4-methylphenyl)-1H-pyrazol-4-yl]acrylic acid
CID 2463134
(2E)-3-(1-benzyl-1H-pyrazol-4-yl)acrylic acid
CID 5324833
1-benzyl-5-methyl-1H-pyrazole-4-carboxylic acid
CID 6493176

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-(4-phenylpyrazol-1-yl)but-2-enoic acid?
The IUPAC name of 2-ethyl-4-(4-phenylpyrazol-1-yl)but-2-enoic acid (CID 77101846) is 2-ethyl-4-(4-phenylpyrazol-1-yl)but-2-enoic acid.
What is the SMILES notation for 2-ethyl-4-(4-phenylpyrazol-1-yl)but-2-enoic acid?
The canonical SMILES for 2-ethyl-4-(4-phenylpyrazol-1-yl)but-2-enoic acid is CCC(=CCn1cc(-c2ccccc2)cn1)C(=O)O.
What is the InChIKey of 2-ethyl-4-(4-phenylpyrazol-1-yl)but-2-enoic acid?
The InChIKey is QCCCBEFKBUFMDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c1-2-12(15(18)19)8-9-17-11-14(10-16-17)13-6-4-3-5-7-13/h3-8,10-11H,2,9H2,1H3,(H,18,19).
What are the key properties of 2-ethyl-4-(4-phenylpyrazol-1-yl)but-2-enoic acid?
2-ethyl-4-(4-phenylpyrazol-1-yl)but-2-enoic acid has a molecular weight of 256.30 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-(4-phenylpyrazol-1-yl)but-2-enoic acid is sourced from PubChem (CID 77101846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).