(E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-hydroxyiminobut-3-enoic acid

C15H15N3O3 — CID 10541113

IUPAC(E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-hydroxyiminobut-3-enoic acid
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=N/O)C(=O)O
InChIInChI=1S/C15H15N3O3/c1-10-13(8-9-14(17-21)15(19)20)11(2)18(16-10)12-6-4-3-5-7-12/h3-9,21H,1-2H3,(H,19,20)/b9-8+,17-14-
InChIKeySQHQGRLOCUWXJU-SCKFQKBZSA-N
MW285.30 g/mol
LogP2.42
Rot. Bonds4

About (E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-hydroxyiminobut-3-enoic acid

(E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-hydroxyiminobut-3-enoic acid (PubChem CID 10541113) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is (E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-hydroxyiminobut-3-enoic acid.

Molecular Properties

Compound Name(E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-hydroxyiminobut-3-enoic acid
PubChem CID10541113
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name(E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-hydroxyiminobut-3-enoic acid
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=N/O)C(=O)O
InChIInChI=1S/C15H15N3O3/c1-10-13(8-9-14(17-21)15(19)20)11(2)18(16-10)12-6-4-3-5-7-12/h3-9,21H,1-2H3,(H,19,20)/b9-8+,17-14-
InChIKeySQHQGRLOCUWXJU-SCKFQKBZSA-N
XLogP2.42
TPSA87.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(phenylhydrazinylidene)but-3-enoic acid
CID 10808475
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
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3,5-dimethyl-1-phenyl-4-[(Z)-prop-1-enyl]pyrazole
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(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
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3-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoylamino]propanoic acid
CID 127265525
2-cyano-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoic acid
CID 3795472
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-ol
CID 169454458
(E)-N-benzyl-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-ethylprop-2-enamide
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(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9489262
(E)-N-(2-bromophenyl)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 26719106
(E)-1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-en-1-one
CID 9489460
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2-methylsulfonylethyl)prop-2-enamide
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Frequently Asked Questions

What is the IUPAC name of (E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-hydroxyiminobut-3-enoic acid?
The IUPAC name of (E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-hydroxyiminobut-3-enoic acid (CID 10541113) is (E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-hydroxyiminobut-3-enoic acid.
What is the SMILES notation for (E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-hydroxyiminobut-3-enoic acid?
The canonical SMILES for (E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-hydroxyiminobut-3-enoic acid is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=N/O)C(=O)O.
What is the InChIKey of (E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-hydroxyiminobut-3-enoic acid?
The InChIKey is SQHQGRLOCUWXJU-SCKFQKBZSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-10-13(8-9-14(17-21)15(19)20)11(2)18(16-10)12-6-4-3-5-7-12/h3-9,21H,1-2H3,(H,19,20)/b9-8+,17-14-.
What are the key properties of (E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-hydroxyiminobut-3-enoic acid?
(E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-hydroxyiminobut-3-enoic acid has a molecular weight of 285.30 g/mol, XLogP of 2.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-hydroxyiminobut-3-enoic acid is sourced from PubChem (CID 10541113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).