N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

C16H13BrN4O2 — CID 6885502

IUPACN-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2ccc(-c3cccc(Br)c3)o2)n[nH]1
InChIInChI=1S/C16H13BrN4O2/c1-10-7-14(20-19-10)16(22)21-18-9-13-5-6-15(23-13)11-3-2-4-12(17)8-11/h2-9H,1H3,(H,19,20)(H,21,22)/b18-9+
InChIKeyRTVJLIRTEZUTGU-GIJQJNRQSA-N
MW373.21 g/mol
LogP3.50
Rot. Bonds4

About N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide

N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (PubChem CID 6885502) has the molecular formula C16H13BrN4O2 and a molecular weight of 373.21 g/mol. Its IUPAC name is N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
PubChem CID6885502
Molecular FormulaC16H13BrN4O2
Molecular Weight373.21 g/mol
Exact Mass372.02
IUPAC NameN-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
SMILESCc1cc(C(=O)N/N=C/c2ccc(-c3cccc(Br)c3)o2)n[nH]1
InChIInChI=1S/C16H13BrN4O2/c1-10-7-14(20-19-10)16(22)21-18-9-13-5-6-15(23-13)11-3-2-4-12(17)8-11/h2-9H,1H3,(H,19,20)(H,21,22)/b18-9+
InChIKeyRTVJLIRTEZUTGU-GIJQJNRQSA-N
XLogP3.50
TPSA83.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-[5-(4-fluorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 40713922
N-[[5-(3,5-dichlorophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 71951607
methyl N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]carbamate
CID 6883365
5-tert-butyl-N-[(Z)-[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide
CID 5499090
5-tert-butyl-N-[[5-(4-chlorophenyl)furan-2-yl]methylideneamino]-1H-pyrazole-3-carboxamide
CID 1270564
ethyl 4-[5-[(Z)-[(5-tert-butyl-1H-pyrazole-3-carbonyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 6278420
N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-2-(5-methyl-2-propan-2-ylphenoxy)acetamide
CID 6885510
N-[(3-fluorophenyl)methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide
CID 5105214
5-bromo-N-[(Z)-[5-(3-fluorophenyl)furan-2-yl]methylideneamino]-2-methoxybenzamide
CID 126027660
methyl 3-[5-[(E)-[(5-bromo-2-hydroxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 98089013
5-methyl-N-[(4-nitrophenyl)methylideneamino]-1H-pyrazole-3-carboxamide
CID 760769
4-bromo-N-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylideneamino]benzamide
CID 40822435

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide (CID 6885502) is N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is Cc1cc(C(=O)N/N=C/c2ccc(-c3cccc(Br)c3)o2)n[nH]1.
What is the InChIKey of N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
The InChIKey is RTVJLIRTEZUTGU-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H13BrN4O2/c1-10-7-14(20-19-10)16(22)21-18-9-13-5-6-15(23-13)11-3-2-4-12(17)8-11/h2-9H,1H3,(H,19,20)(H,21,22)/b18-9+.
What are the key properties of N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide?
N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide has a molecular weight of 373.21 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-(3-bromophenyl)furan-2-yl]methylideneamino]-5-methyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6885502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).