4-[[(E)-but-2-enoyl]amino]-N-(1-butyl-3,5-dimethylpyrazol-4-yl)benzamide

C20H26N4O2 — CID 21369339

IUPAC4-[[(E)-but-2-enoyl]amino]-N-(1-butyl-3,5-dimethylpyrazol-4-yl)benzamide
SMILESC/C=C/C(=O)Nc1ccc(C(=O)Nc2c(C)nn(CCCC)c2C)cc1
InChIInChI=1S/C20H26N4O2/c1-5-7-13-24-15(4)19(14(3)23-24)22-20(26)16-9-11-17(12-10-16)21-18(25)8-6-2/h6,8-12H,5,7,13H2,1-4H3,(H,21,25)(H,22,26)/b8-6+
InChIKeyZXUBTXHQISTYDK-SOFGYWHQSA-N
MW354.45 g/mol
LogP4.07
Rot. Bonds7

About 4-[[(E)-but-2-enoyl]amino]-N-(1-butyl-3,5-dimethylpyrazol-4-yl)benzamide

4-[[(E)-but-2-enoyl]amino]-N-(1-butyl-3,5-dimethylpyrazol-4-yl)benzamide (PubChem CID 21369339) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 4-[[(E)-but-2-enoyl]amino]-N-(1-butyl-3,5-dimethylpyrazol-4-yl)benzamide.

Molecular Properties

Compound Name4-[[(E)-but-2-enoyl]amino]-N-(1-butyl-3,5-dimethylpyrazol-4-yl)benzamide
PubChem CID21369339
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name4-[[(E)-but-2-enoyl]amino]-N-(1-butyl-3,5-dimethylpyrazol-4-yl)benzamide
SMILESC/C=C/C(=O)Nc1ccc(C(=O)Nc2c(C)nn(CCCC)c2C)cc1
InChIInChI=1S/C20H26N4O2/c1-5-7-13-24-15(4)19(14(3)23-24)22-20(26)16-9-11-17(12-10-16)21-18(25)8-6-2/h6,8-12H,5,7,13H2,1-4H3,(H,21,25)(H,22,26)/b8-6+
InChIKeyZXUBTXHQISTYDK-SOFGYWHQSA-N
XLogP4.07
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[4-[(1-butyl-3,5-dimethylpyrazol-4-yl)carbamoyl]phenyl]carbamate
CID 21369347
N-(1-butyl-3,5-dimethylpyrazol-4-yl)-4-(2,2-dimethylpropanoylamino)benzamide
CID 21369322
N-(1-butyl-3,5-dimethylpyrazol-4-yl)-4-[(2-phenylacetyl)amino]benzamide
CID 21369305
N-[3-[(1-butyl-3,5-dimethylpyrazol-4-yl)carbamoyl]phenyl]-3-methylbenzamide
CID 21369352
N-(1-butyl-3,5-dimethylpyrazol-4-yl)-3-[(4-methoxybenzoyl)amino]benzamide
CID 21369355
N-[3-[(1-butyl-3,5-dimethylpyrazol-4-yl)carbamoyl]phenyl]-2-oxo-1,3-dihydrobenzimidazole-5-carboxamide
CID 21369398
(Z)-N-[4-(hydrazinecarbonyl)phenyl]but-2-enamide
CID 145382595
butyl 4-[[(Z)-but-2-enoyl]amino]benzoate
CID 97305674
butyl 4-(but-2-enoylamino)benzoate
CID 73010674
N-(1-butyl-3,5-dimethylpyrazol-4-yl)-2-(3-methylbutanoylamino)benzamide
CID 21369441
(E)-N-(1,3,5-trimethylpyrazol-4-yl)but-2-enamide
CID 110470173
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-ethylbenzamide
CID 19338051

Frequently Asked Questions

What is the IUPAC name of 4-[[(E)-but-2-enoyl]amino]-N-(1-butyl-3,5-dimethylpyrazol-4-yl)benzamide?
The IUPAC name of 4-[[(E)-but-2-enoyl]amino]-N-(1-butyl-3,5-dimethylpyrazol-4-yl)benzamide (CID 21369339) is 4-[[(E)-but-2-enoyl]amino]-N-(1-butyl-3,5-dimethylpyrazol-4-yl)benzamide.
What is the SMILES notation for 4-[[(E)-but-2-enoyl]amino]-N-(1-butyl-3,5-dimethylpyrazol-4-yl)benzamide?
The canonical SMILES for 4-[[(E)-but-2-enoyl]amino]-N-(1-butyl-3,5-dimethylpyrazol-4-yl)benzamide is C/C=C/C(=O)Nc1ccc(C(=O)Nc2c(C)nn(CCCC)c2C)cc1.
What is the InChIKey of 4-[[(E)-but-2-enoyl]amino]-N-(1-butyl-3,5-dimethylpyrazol-4-yl)benzamide?
The InChIKey is ZXUBTXHQISTYDK-SOFGYWHQSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-5-7-13-24-15(4)19(14(3)23-24)22-20(26)16-9-11-17(12-10-16)21-18(25)8-6-2/h6,8-12H,5,7,13H2,1-4H3,(H,21,25)(H,22,26)/b8-6+.
What are the key properties of 4-[[(E)-but-2-enoyl]amino]-N-(1-butyl-3,5-dimethylpyrazol-4-yl)benzamide?
4-[[(E)-but-2-enoyl]amino]-N-(1-butyl-3,5-dimethylpyrazol-4-yl)benzamide has a molecular weight of 354.45 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(E)-but-2-enoyl]amino]-N-(1-butyl-3,5-dimethylpyrazol-4-yl)benzamide is sourced from PubChem (CID 21369339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).