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

C21H20N4O2 — CID 10808475

IUPAC(E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(phenylhydrazinylidene)but-3-enoic acid
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=N/Nc1ccccc1)C(=O)O
InChIInChI=1S/C21H20N4O2/c1-15-19(16(2)25(24-15)18-11-7-4-8-12-18)13-14-20(21(26)27)23-22-17-9-5-3-6-10-17/h3-14,22H,1-2H3,(H,26,27)/b14-13+,23-20-
InChIKeyWODGVUOGXQYVDD-ORQXDUDQSA-N
MW360.42 g/mol
LogP4.06
Rot. Bonds6

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

(E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(phenylhydrazinylidene)but-3-enoic acid (PubChem CID 10808475) has the molecular formula C21H20N4O2 and a molecular weight of 360.42 g/mol. Its IUPAC name is (E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(phenylhydrazinylidene)but-3-enoic acid.

Molecular Properties

Compound Name(E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(phenylhydrazinylidene)but-3-enoic acid
PubChem CID10808475
Molecular FormulaC21H20N4O2
Molecular Weight360.42 g/mol
Exact Mass360.16
IUPAC Name(E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(phenylhydrazinylidene)but-3-enoic acid
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=N/Nc1ccccc1)C(=O)O
InChIInChI=1S/C21H20N4O2/c1-15-19(16(2)25(24-15)18-11-7-4-8-12-18)13-14-20(21(26)27)23-22-17-9-5-3-6-10-17/h3-14,22H,1-2H3,(H,26,27)/b14-13+,23-20-
InChIKeyWODGVUOGXQYVDD-ORQXDUDQSA-N
XLogP4.06
TPSA79.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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-hydroxyiminobut-3-enoic acid
CID 10541113
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3-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoylamino]propanoic acid
CID 127265525
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(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-fluorophenyl)prop-2-enamide
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(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2-methylsulfonylethyl)prop-2-enamide
CID 51092268
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 26086243
(E)-N-(2-bromophenyl)-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
CID 143867977
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-1-(5-methylthiophen-2-yl)prop-2-en-1-one
CID 19555048
[2-(methylamino)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 3670782
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(3-nitrophenyl)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-(phenylhydrazinylidene)but-3-enoic acid?
The IUPAC name of (E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(phenylhydrazinylidene)but-3-enoic acid (CID 10808475) is (E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(phenylhydrazinylidene)but-3-enoic acid.
What is the SMILES notation for (E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(phenylhydrazinylidene)but-3-enoic acid?
The canonical SMILES for (E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(phenylhydrazinylidene)but-3-enoic acid is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=N/Nc1ccccc1)C(=O)O.
What is the InChIKey of (E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(phenylhydrazinylidene)but-3-enoic acid?
The InChIKey is WODGVUOGXQYVDD-ORQXDUDQSA-N. The full InChI is InChI=1S/C21H20N4O2/c1-15-19(16(2)25(24-15)18-11-7-4-8-12-18)13-14-20(21(26)27)23-22-17-9-5-3-6-10-17/h3-14,22H,1-2H3,(H,26,27)/b14-13+,23-20-.
What are the key properties of (E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(phenylhydrazinylidene)but-3-enoic acid?
(E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(phenylhydrazinylidene)but-3-enoic acid has a molecular weight of 360.42 g/mol, XLogP of 4.06, 6 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-(phenylhydrazinylidene)but-3-enoic acid is sourced from PubChem (CID 10808475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).