N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

C15H15BrN6O4 — CID 19460936

IUPACN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCCn1ncc(Br)c1CNC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C15H15BrN6O4/c1-2-21-13(12(16)6-19-21)7-17-15(23)14-4-3-11(26-14)9-20-8-10(5-18-20)22(24)25/h3-6,8H,2,7,9H2,1H3,(H,17,23)
InChIKeyCRJFUOBEQHIEQD-UHFFFAOYSA-N
MW423.23 g/mol
LogP2.34
Rot. Bonds7

About N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (PubChem CID 19460936) has the molecular formula C15H15BrN6O4 and a molecular weight of 423.23 g/mol. Its IUPAC name is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
PubChem CID19460936
Molecular FormulaC15H15BrN6O4
Molecular Weight423.23 g/mol
Exact Mass422.03
IUPAC NameN-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCCn1ncc(Br)c1CNC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C15H15BrN6O4/c1-2-21-13(12(16)6-19-21)7-17-15(23)14-4-3-11(26-14)9-20-8-10(5-18-20)22(24)25/h3-6,8H,2,7,9H2,1H3,(H,17,23)
InChIKeyCRJFUOBEQHIEQD-UHFFFAOYSA-N
XLogP2.34
TPSA121.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.23
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(1-ethyl-5-fluoropyrazol-4-yl)methylideneamino]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 124849162
5-[[3,5-bis(difluoromethyl)pyrazol-1-yl]methyl]-N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]furan-2-carboxamide
CID 19468147
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19459210
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-[(4-bromophenoxy)methyl]furan-2-carboxamide
CID 19323062
N-[1-(ethoxymethyl)pyrazol-4-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460961
N-(4-tert-butylcyclohexyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19575442
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460840
[5-[(4-nitropyrazol-1-yl)methyl]furan-2-yl]methanol
CID 66928816
N-(3-methoxy-5-nitrophenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19459182
N-(4,5-dimethyl-1,3-thiazol-2-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 5080991
N-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460858
diethyl 3-methyl-5-[[5-[(4-nitropyrazol-1-yl)methyl]furan-2-carbonyl]amino]thiophene-2,4-dicarboxylate
CID 19459130

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (CID 19460936) is N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is CCn1ncc(Br)c1CNC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1.
What is the InChIKey of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The InChIKey is CRJFUOBEQHIEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN6O4/c1-2-21-13(12(16)6-19-21)7-17-15(23)14-4-3-11(26-14)9-20-8-10(5-18-20)22(24)25/h3-6,8H,2,7,9H2,1H3,(H,17,23).
What are the key properties of N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide has a molecular weight of 423.23 g/mol, XLogP of 2.34, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-1-ethylpyrazol-5-yl)methyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 19460936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).