4-bromo-1,3-dimethyl-N-[(E)-1-[4-(propanoylamino)phenyl]ethylideneamino]pyrazole-5-carboxamide

C17H20BrN5O2 — CID 5432306

IUPAC4-bromo-1,3-dimethyl-N-[(E)-1-[4-(propanoylamino)phenyl]ethylideneamino]pyrazole-5-carboxamide
SMILESCCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2c(Br)c(C)nn2C)cc1
InChIInChI=1S/C17H20BrN5O2/c1-5-14(24)19-13-8-6-12(7-9-13)10(2)20-21-17(25)16-15(18)11(3)22-23(16)4/h6-9H,5H2,1-4H3,(H,19,24)(H,21,25)/b20-10+
InChIKeyYVUJSXCOVLBUHV-KEBDBYFISA-N
MW406.28 g/mol
LogP2.99
Rot. Bonds5

About 4-bromo-1,3-dimethyl-N-[(E)-1-[4-(propanoylamino)phenyl]ethylideneamino]pyrazole-5-carboxamide

4-bromo-1,3-dimethyl-N-[(E)-1-[4-(propanoylamino)phenyl]ethylideneamino]pyrazole-5-carboxamide (PubChem CID 5432306) has the molecular formula C17H20BrN5O2 and a molecular weight of 406.28 g/mol. Its IUPAC name is 4-bromo-1,3-dimethyl-N-[(E)-1-[4-(propanoylamino)phenyl]ethylideneamino]pyrazole-5-carboxamide.

Molecular Properties

Compound Name4-bromo-1,3-dimethyl-N-[(E)-1-[4-(propanoylamino)phenyl]ethylideneamino]pyrazole-5-carboxamide
PubChem CID5432306
Molecular FormulaC17H20BrN5O2
Molecular Weight406.28 g/mol
Exact Mass405.08
IUPAC Name4-bromo-1,3-dimethyl-N-[(E)-1-[4-(propanoylamino)phenyl]ethylideneamino]pyrazole-5-carboxamide
SMILESCCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2c(Br)c(C)nn2C)cc1
InChIInChI=1S/C17H20BrN5O2/c1-5-14(24)19-13-8-6-12(7-9-13)10(2)20-21-17(25)16-15(18)11(3)22-23(16)4/h6-9H,5H2,1-4H3,(H,19,24)(H,21,25)/b20-10+
InChIKeyYVUJSXCOVLBUHV-KEBDBYFISA-N
XLogP2.99
TPSA88.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.28
LogP ≤ 52.99
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

N5-cyclopropyl-N3-methyl-1-(phenylmethyl)pyrazole-3,5-dicarboxamide
CID 135319024
N-[(E)-1-[4-[(3-fluorobenzoyl)amino]phenyl]ethylideneamino]-1-methylpyrazole-3-carboxamide
CID 7695693
N5-(4-methylphenyl)-1-benzyl-3-(tert-butyl)-1H-pyrazole-5-carboxamide
CID 2744532
N-(4-{N-[(4-bromo-1-methyl-1H-pyrazol-3-yl)carbonyl]ethanehydrazonoyl}phenyl)isonicotinamide
CID 5454901
3-tert-butyl-N-[(2S)-1-[[cyano(methyl)amino]-methylamino]-1-oxo-3-phenylpropan-2-yl]-1-methylpyrazole-5-carboxamide
CID 145964832
4-bromo-2-methyl-N-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 790519
1-methyl-N-[4-(4-methylbenzoyl)phenyl]-3-propyl-1H-pyrazole-5-carboxamide
CID 985879
4-Bromo-1,5-dimethyl-1H-pyrazole-3-carboxylic acid 2-(4-(1,1-dimethylethyl)benzoyl)hydrazide
CID 2743625
1-benzyl-3-(tert-butyl)-N'-(4-methylphenyl)-1H-pyrazole-5-carbohydrazide
CID 2812498
N-(4-{N-[(4-chloro-1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]ethanehydrazonoyl}phenyl)cyclobutanecarboxamide
CID 5431096
4-chloro-N-[(E)-1-[3-(cyclopentanecarbonylamino)phenyl]ethylideneamino]-2,5-dimethylpyrazole-3-carboxamide
CID 5431566
N-{4-[N-({4-nitro-1,3-dimethyl-1H-pyrazol-5-yl}carbonyl)ethanehydrazonoyl]phenyl}cyclopentanecarboxamide
CID 5433119

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1,3-dimethyl-N-[(E)-1-[4-(propanoylamino)phenyl]ethylideneamino]pyrazole-5-carboxamide?
The IUPAC name of 4-bromo-1,3-dimethyl-N-[(E)-1-[4-(propanoylamino)phenyl]ethylideneamino]pyrazole-5-carboxamide (CID 5432306) is 4-bromo-1,3-dimethyl-N-[(E)-1-[4-(propanoylamino)phenyl]ethylideneamino]pyrazole-5-carboxamide.
What is the SMILES notation for 4-bromo-1,3-dimethyl-N-[(E)-1-[4-(propanoylamino)phenyl]ethylideneamino]pyrazole-5-carboxamide?
The canonical SMILES for 4-bromo-1,3-dimethyl-N-[(E)-1-[4-(propanoylamino)phenyl]ethylideneamino]pyrazole-5-carboxamide is CCC(=O)Nc1ccc(/C(C)=N/NC(=O)c2c(Br)c(C)nn2C)cc1.
What is the InChIKey of 4-bromo-1,3-dimethyl-N-[(E)-1-[4-(propanoylamino)phenyl]ethylideneamino]pyrazole-5-carboxamide?
The InChIKey is YVUJSXCOVLBUHV-KEBDBYFISA-N. The full InChI is InChI=1S/C17H20BrN5O2/c1-5-14(24)19-13-8-6-12(7-9-13)10(2)20-21-17(25)16-15(18)11(3)22-23(16)4/h6-9H,5H2,1-4H3,(H,19,24)(H,21,25)/b20-10+.
What are the key properties of 4-bromo-1,3-dimethyl-N-[(E)-1-[4-(propanoylamino)phenyl]ethylideneamino]pyrazole-5-carboxamide?
4-bromo-1,3-dimethyl-N-[(E)-1-[4-(propanoylamino)phenyl]ethylideneamino]pyrazole-5-carboxamide has a molecular weight of 406.28 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1,3-dimethyl-N-[(E)-1-[4-(propanoylamino)phenyl]ethylideneamino]pyrazole-5-carboxamide is sourced from PubChem (CID 5432306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).