N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide

C14H12FN7O3 — CID 19516055

IUPACN-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)Nc1ncn(Cc2ccccc2F)n1
InChIInChI=1S/C14H12FN7O3/c15-12-4-2-1-3-10(12)6-21-9-16-14(19-21)18-13(23)8-20-7-11(5-17-20)22(24)25/h1-5,7,9H,6,8H2,(H,18,19,23)
InChIKeyPILYLQNTAICOSX-UHFFFAOYSA-N
MW345.29 g/mol
LogP1.21
Rot. Bonds6

About N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide

N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide (PubChem CID 19516055) has the molecular formula C14H12FN7O3 and a molecular weight of 345.29 g/mol. Its IUPAC name is N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
PubChem CID19516055
Molecular FormulaC14H12FN7O3
Molecular Weight345.29 g/mol
Exact Mass345.10
IUPAC NameN-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)Nc1ncn(Cc2ccccc2F)n1
InChIInChI=1S/C14H12FN7O3/c15-12-4-2-1-3-10(12)6-21-9-16-14(19-21)18-13(23)8-20-7-11(5-17-20)22(24)25/h1-5,7,9H,6,8H2,(H,18,19,23)
InChIKeyPILYLQNTAICOSX-UHFFFAOYSA-N
XLogP1.21
TPSA120.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.29
LogP ≤ 51.21
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

1-[(2-fluorophenyl)methyl]-4-nitropyrazole
CID 573054
N-[1-[(3-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19516060
N-[1-[(2-chloro-4-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-nitropyrazol-1-yl)propanamide
CID 19555597
2-[5-(difluoromethyl)-3-methylpyrazol-1-yl]-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19516666
N-[1-[(2-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(4-nitropyrazol-1-yl)methyl]furan-2-carboxamide
CID 19460890
N-[1-[(2-chloro-6-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)propanamide
CID 19534215
N-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19515965
2-(4-nitropyrazol-1-yl)-N-(2-propylphenyl)acetamide
CID 31870599
2-(4-chloropyrazol-1-yl)-N-[1-[(2-methylphenyl)methyl]-1,2,4-triazol-3-yl]acetamide
CID 19524998
N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-(4-iodo-5-methylpyrazol-1-yl)propanamide
CID 19552154
N-[4-bromo-1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide
CID 19515995
N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19446422

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide?
The IUPAC name of N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide (CID 19516055) is N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide.
What is the SMILES notation for N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide?
The canonical SMILES for N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide is O=C(Cn1cc([N+](=O)[O-])cn1)Nc1ncn(Cc2ccccc2F)n1.
What is the InChIKey of N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide?
The InChIKey is PILYLQNTAICOSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN7O3/c15-12-4-2-1-3-10(12)6-21-9-16-14(19-21)18-13(23)8-20-7-11(5-17-20)22(24)25/h1-5,7,9H,6,8H2,(H,18,19,23).
What are the key properties of N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide?
N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide has a molecular weight of 345.29 g/mol, XLogP of 1.21, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-2-(4-nitropyrazol-1-yl)acetamide is sourced from PubChem (CID 19516055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).