N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

C18H14ClN7O4 — CID 19460890

IUPACN-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESO=C(Nc1ncn(Cc2ccccc2Cl)n1)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C18H14ClN7O4/c19-15-4-2-1-3-12(15)8-25-11-20-18(23-25)22-17(27)16-6-5-14(30-16)10-24-9-13(7-21-24)26(28)29/h1-7,9,11H,8,10H2,(H,22,23,27)
InChIKeyNYDLQTJCURBVCR-UHFFFAOYSA-N
MW427.81 g/mol
LogP2.98
Rot. Bonds7

About N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide

N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (PubChem CID 19460890) has the molecular formula C18H14ClN7O4 and a molecular weight of 427.81 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
PubChem CID19460890
Molecular FormulaC18H14ClN7O4
Molecular Weight427.81 g/mol
Exact Mass427.08
IUPAC NameN-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
SMILESO=C(Nc1ncn(Cc2ccccc2Cl)n1)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1
InChIInChI=1S/C18H14ClN7O4/c19-15-4-2-1-3-12(15)8-25-11-20-18(23-25)22-17(27)16-6-5-14(30-16)10-24-9-13(7-21-24)26(28)29/h1-7,9,11H,8,10H2,(H,22,23,27)
InChIKeyNYDLQTJCURBVCR-UHFFFAOYSA-N
XLogP2.98
TPSA133.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.81
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[1-[(4-methylphenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460858
N-(1-benzyl-1,2,4-triazol-3-yl)-5-[(2-chloro-5-nitrophenoxy)methyl]furan-2-carboxamide
CID 19459633
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19465237
N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516055
N-(2-benzoylphenyl)-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 3404959
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19479673
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-4-carboxamide
CID 19474663
5-[(4-bromopyrazol-1-yl)methyl]-N-[(2-chlorophenyl)methyl]furan-2-carboxamide
CID 35334159
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-(2,3-dihydro-1H-inden-5-yloxymethyl)furan-2-carboxamide
CID 19459011
5-[(4-bromo-3-nitropyrazol-1-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]furan-2-carboxamide
CID 19465224
N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19446422
N-[1-[(3,4-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19446417

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The IUPAC name of N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide (CID 19460890) is N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide.
What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is O=C(Nc1ncn(Cc2ccccc2Cl)n1)c1ccc(Cn2cc([N+](=O)[O-])cn2)o1.
What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
The InChIKey is NYDLQTJCURBVCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN7O4/c19-15-4-2-1-3-12(15)8-25-11-20-18(23-25)22-17(27)16-6-5-14(30-16)10-24-9-13(7-21-24)26(28)29/h1-7,9,11H,8,10H2,(H,22,23,27).
What are the key properties of N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide?
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide has a molecular weight of 427.81 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide is sourced from PubChem (CID 19460890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).