N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

C14H11F3N6O4 — CID 19460970

IUPACN-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCc1[nH]nc(C(F)(F)F)c1NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C14H11F3N6O4/c1-7-11(12(21-20-7)14(15,16)17)19-13(24)10-3-2-9(27-10)6-22-5-8(4-18-22)23(25)26/h2-5H,6H2,1H3,(H,19,24)(H,20,21)
InChIKeyBTDNUHMJOBYFEJ-UHFFFAOYSA-N
MW384.27 g/mol
LogP2.74
Rot. Bonds5

About N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (PubChem CID 19460970) has the molecular formula C14H11F3N6O4 and a molecular weight of 384.27 g/mol. Its IUPAC name is N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
PubChem CID19460970
Molecular FormulaC14H11F3N6O4
Molecular Weight384.27 g/mol
Exact Mass384.08
IUPAC NameN-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESCc1[nH]nc(C(F)(F)F)c1NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C14H11F3N6O4/c1-7-11(12(21-20-7)14(15,16)17)19-13(24)10-3-2-9(27-10)6-22-5-8(4-18-22)23(25)26/h2-5H,6H2,1H3,(H,19,24)(H,20,21)
InChIKeyBTDNUHMJOBYFEJ-UHFFFAOYSA-N
XLogP2.74
TPSA131.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.27
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-(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
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460848
N-(2-benzoylphenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 3404959
N-[1-(ethoxymethyl)pyrazol-4-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460961
5-[(4-nitropyrazol-1-yl)methyl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]furan-2-carboxamide
CID 19460940
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19459133
N-(4-tert-butylcyclohexyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19575442
N-[1-(1-ethyl-3-methylpyrazol-4-yl)ethyl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19459210
N,N-dicyclohexyl-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19575313
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-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (CID 19460970) is N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is Cc1[nH]nc(C(F)(F)F)c1NC(=O)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1.
What is the InChIKey of N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The InChIKey is BTDNUHMJOBYFEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N6O4/c1-7-11(12(21-20-7)14(15,16)17)19-13(24)10-3-2-9(27-10)6-22-5-8(4-18-22)23(25)26/h2-5H,6H2,1H3,(H,19,24)(H,20,21).
What are the key properties of N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide has a molecular weight of 384.27 g/mol, XLogP of 2.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 19460970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).