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

C13H11BrN4O — CID 5344053

IUPACN-[(E)-[(Z)-3-bromo-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/C=C(\Br)c1ccccc1)c1ccn[nH]1
InChIInChI=1S/C13H11BrN4O/c14-11(10-4-2-1-3-5-10)6-8-16-18-13(19)12-7-9-15-17-12/h1-9H,(H,15,17)(H,18,19)/b11-6-,16-8+
InChIKeyMVRMZABYCXNHQN-BAKATBSMSA-N
MW319.16 g/mol
LogP2.56
Rot. Bonds4

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

N-[(E)-[(Z)-3-bromo-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide (PubChem CID 5344053) has the molecular formula C13H11BrN4O and a molecular weight of 319.16 g/mol. Its IUPAC name is N-[(E)-[(Z)-3-bromo-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(E)-[(Z)-3-bromo-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
PubChem CID5344053
Molecular FormulaC13H11BrN4O
Molecular Weight319.16 g/mol
Exact Mass318.01
IUPAC NameN-[(E)-[(Z)-3-bromo-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide
SMILESO=C(N/N=C/C=C(\Br)c1ccccc1)c1ccn[nH]1
InChIInChI=1S/C13H11BrN4O/c14-11(10-4-2-1-3-5-10)6-8-16-18-13(19)12-7-9-15-17-12/h1-9H,(H,15,17)(H,18,19)/b11-6-,16-8+
InChIKeyMVRMZABYCXNHQN-BAKATBSMSA-N
XLogP2.56
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.16
LogP ≤ 52.56
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

N-[(Z)-(2-chlorophenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5391786
N'-benzoyl-1H-pyrazole-5-carbohydrazide
CID 12921225
N-(furan-2-ylmethylideneamino)-1H-pyrazole-5-carboxamide
CID 768290
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 135400326
N-phenyl-1H-pyrazole-5-carboxamide
CID 680935
N-[(5-chloro-3-methyl-1-phenylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 920401
1H-pyrazole-5-carboxylic acid;zinc
CID 158581218
N-[(Z)-prop-2-enylideneamino]benzamide
CID 5356202
N-[(1S)-1-phenylethyl]-1H-pyrazole-5-carboxamide
CID 90895766
N-(2-phenylpropan-2-yl)-1H-pyrazole-5-carboxamide
CID 47444796
N-[(E)-(5-fluoro-1,3-dimethylpyrazol-4-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 119055807
N-[(Z)-(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5404816

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(Z)-3-bromo-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(E)-[(Z)-3-bromo-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide (CID 5344053) is N-[(E)-[(Z)-3-bromo-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(E)-[(Z)-3-bromo-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(E)-[(Z)-3-bromo-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide is O=C(N/N=C/C=C(\Br)c1ccccc1)c1ccn[nH]1.
What is the InChIKey of N-[(E)-[(Z)-3-bromo-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide?
The InChIKey is MVRMZABYCXNHQN-BAKATBSMSA-N. The full InChI is InChI=1S/C13H11BrN4O/c14-11(10-4-2-1-3-5-10)6-8-16-18-13(19)12-7-9-15-17-12/h1-9H,(H,15,17)(H,18,19)/b11-6-,16-8+.
What are the key properties of N-[(E)-[(Z)-3-bromo-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide?
N-[(E)-[(Z)-3-bromo-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide has a molecular weight of 319.16 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(Z)-3-bromo-3-phenylprop-2-enylidene]amino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 5344053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).