N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-propan-2-yl-1H-pyrazole-3-carboxamide

C16H17BrN4O — CID 6889167

IUPACN-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)N/N=C/C(Br)=C/c2ccccc2)n[nH]1
InChIInChI=1S/C16H17BrN4O/c1-11(2)14-9-15(20-19-14)16(22)21-18-10-13(17)8-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,19,20)(H,21,22)/b13-8-,18-10+
InChIKeyWFMRMDAGDXDXPT-FLJXDESYSA-N
MW361.24 g/mol
LogP3.68
Rot. Bonds5

About N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-propan-2-yl-1H-pyrazole-3-carboxamide

N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-propan-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 6889167) has the molecular formula C16H17BrN4O and a molecular weight of 361.24 g/mol. Its IUPAC name is N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-propan-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-propan-2-yl-1H-pyrazole-3-carboxamide
PubChem CID6889167
Molecular FormulaC16H17BrN4O
Molecular Weight361.24 g/mol
Exact Mass360.06
IUPAC NameN-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-propan-2-yl-1H-pyrazole-3-carboxamide
SMILESCC(C)c1cc(C(=O)N/N=C/C(Br)=C/c2ccccc2)n[nH]1
InChIInChI=1S/C16H17BrN4O/c1-11(2)14-9-15(20-19-14)16(22)21-18-10-13(17)8-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,19,20)(H,21,22)/b13-8-,18-10+
InChIKeyWFMRMDAGDXDXPT-FLJXDESYSA-N
XLogP3.68
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.24
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Suprafenacine
CID 6861947
(E)-3-cyclopropyl-N'-((E)-3-phenylallylidene)-1H-pyrazole-5-carbohydrazide
CID 1828737
3-Isopropyl-N'-(3-phenyl-2-propenylidene)-1H-pyrazole-5-carbohydrazide
CID 1606508
3-phenyl-1H-pyrazole-5-carbohydrazide
CID 727014
5-methyl-N-[(E)-[(E)-3-(3-nitrophenyl)prop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
CID 6884814
5-cyclopropyl-N-[(E)-[(E)-2-methyl-3-phenylprop-2-enylidene]amino]-1H-pyrazole-3-carboxamide
CID 6888929
3-cyclopropyl-N'-[(E)-1-naphthylmethylidene]-1H-pyrazole-5-carbohydrazide
CID 6889175
5-cyclopropyl-N-(1-phenylpropylideneamino)-1H-pyrazole-3-carboxamide
CID 9616968
4-bromo-1,5-dimethyl-N'-(2-methyl-3-phenyl-2-propenylidene)-1H-pyrazole-3-carbohydrazide
CID 6873431
4,5,6,7-Tetrahydro-1H-indazole-3-carboxylic acid benzylidene-hydrazide
CID 6864069
5-Methyl-2H-pyrazole-3-carboxylic acid (1-biphenyl-4-yl-ethylidene)-hydrazide
CID 9592732
N'-Benzylidene-3-isopropyl-1H-pyrazole-5-carbohydrazide
CID 6867349

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-propan-2-yl-1H-pyrazole-3-carboxamide (CID 6889167) is N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-propan-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-propan-2-yl-1H-pyrazole-3-carboxamide is CC(C)c1cc(C(=O)N/N=C/C(Br)=C/c2ccccc2)n[nH]1.
What is the InChIKey of N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is WFMRMDAGDXDXPT-FLJXDESYSA-N. The full InChI is InChI=1S/C16H17BrN4O/c1-11(2)14-9-15(20-19-14)16(22)21-18-10-13(17)8-12-6-4-3-5-7-12/h3-11H,1-2H3,(H,19,20)(H,21,22)/b13-8-,18-10+.
What are the key properties of N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-propan-2-yl-1H-pyrazole-3-carboxamide?
N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-propan-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 361.24 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(Z)-2-bromo-3-phenylprop-2-enylidene]amino]-5-propan-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6889167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).