N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-nitro-1H-pyrazole-5-carboxamide

C13H10ClN7O3 — CID 19479673

IUPACN-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1ncn(Cc2ccccc2Cl)n1)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C13H10ClN7O3/c14-9-4-2-1-3-8(9)6-20-7-15-13(19-20)17-12(22)11-10(21(23)24)5-16-18-11/h1-5,7H,6H2,(H,16,18)(H,17,19,22)
InChIKeyXIFJFWMYFKUNQV-UHFFFAOYSA-N
MW347.72 g/mol
LogP1.86
Rot. Bonds5

About N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-nitro-1H-pyrazole-5-carboxamide

N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-nitro-1H-pyrazole-5-carboxamide (PubChem CID 19479673) has the molecular formula C13H10ClN7O3 and a molecular weight of 347.72 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-nitro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-nitro-1H-pyrazole-5-carboxamide
PubChem CID19479673
Molecular FormulaC13H10ClN7O3
Molecular Weight347.72 g/mol
Exact Mass347.05
IUPAC NameN-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESO=C(Nc1ncn(Cc2ccccc2Cl)n1)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C13H10ClN7O3/c14-9-4-2-1-3-8(9)6-20-7-15-13(19-20)17-12(22)11-10(21(23)24)5-16-18-11/h1-5,7H,6H2,(H,16,18)(H,17,19,22)
InChIKeyXIFJFWMYFKUNQV-UHFFFAOYSA-N
XLogP1.86
TPSA131.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.72
LogP ≤ 51.86
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

4-chloro-N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1H-pyrazole-5-carboxamide
CID 19479386
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1,5-dimethyl-4-nitropyrazole-3-carboxamide
CID 19266579
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460890
4-chloro-N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-5-carboxamide
CID 19475945
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylpyrazole-4-carboxamide
CID 19474663
N-(3-chloro-2-hydroxyphenyl)-4-nitro-1H-pyrazole-5-carboxamide
CID 75436462
N-(1-benzylpyrazol-4-yl)-4-nitro-1H-pyrazole-5-carboxamide
CID 19395735
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-methylphenyl)-1H-pyrazole-5-carboxamide
CID 19513087
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-3,5-dimethoxybenzamide
CID 4863029
N-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-4-chloro-1H-pyrazole-5-carboxamide
CID 19479317
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-(difluoromethyl)pyrazole-3-carboxamide
CID 19268631
N-(1-benzyl-5-methylpyrazol-3-yl)-4-nitro-1H-pyrazole-5-carboxamide
CID 19337412

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-nitro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-nitro-1H-pyrazole-5-carboxamide (CID 19479673) is N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-nitro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-nitro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-nitro-1H-pyrazole-5-carboxamide is O=C(Nc1ncn(Cc2ccccc2Cl)n1)c1[nH]ncc1[N+](=O)[O-].
What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-nitro-1H-pyrazole-5-carboxamide?
The InChIKey is XIFJFWMYFKUNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN7O3/c14-9-4-2-1-3-8(9)6-20-7-15-13(19-20)17-12(22)11-10(21(23)24)5-16-18-11/h1-5,7H,6H2,(H,16,18)(H,17,19,22).
What are the key properties of N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-nitro-1H-pyrazole-5-carboxamide?
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-nitro-1H-pyrazole-5-carboxamide has a molecular weight of 347.72 g/mol, XLogP of 1.86, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-4-nitro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19479673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).