N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide

C16H15FN6O3 — CID 19404118

IUPACN-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESCc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C16H15FN6O3/c1-9-14(19-16(24)15-13(23(25)26)7-18-20-15)10(2)22(21-9)8-11-4-3-5-12(17)6-11/h3-7H,8H2,1-2H3,(H,18,20)(H,19,24)
InChIKeyUQKGTXPUQFMZCN-UHFFFAOYSA-N
MW358.33 g/mol
LogP2.57
Rot. Bonds5

About N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide

N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide (PubChem CID 19404118) has the molecular formula C16H15FN6O3 and a molecular weight of 358.33 g/mol. Its IUPAC name is N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
PubChem CID19404118
Molecular FormulaC16H15FN6O3
Molecular Weight358.33 g/mol
Exact Mass358.12
IUPAC NameN-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
SMILESCc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)c1[nH]ncc1[N+](=O)[O-]
InChIInChI=1S/C16H15FN6O3/c1-9-14(19-16(24)15-13(23(25)26)7-18-20-15)10(2)22(21-9)8-11-4-3-5-12(17)6-11/h3-7H,8H2,1-2H3,(H,18,20)(H,19,24)
InChIKeyUQKGTXPUQFMZCN-UHFFFAOYSA-N
XLogP2.57
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19338603
4-fluoro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19405943
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19404257
3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19409678
2-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]acetamide
CID 19405940
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-nitropyrazol-1-yl)acetamide
CID 19404246
N-(1-benzyl-5-methylpyrazol-3-yl)-4-nitro-1H-pyrazole-5-carboxamide
CID 19337412
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135733110
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide
CID 19405944
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19405923
2-ethyl-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]butanamide
CID 19404141
N-[3,5-dimethyl-1-[(3-methylphenyl)methyl]pyrazol-4-yl]-3,5-dinitrobenzamide
CID 19338645

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide (CID 19404118) is N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide is Cc1nn(Cc2cccc(F)c2)c(C)c1NC(=O)c1[nH]ncc1[N+](=O)[O-].
What is the InChIKey of N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide?
The InChIKey is UQKGTXPUQFMZCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN6O3/c1-9-14(19-16(24)15-13(23(25)26)7-18-20-15)10(2)22(21-9)8-11-4-3-5-12(17)6-11/h3-7H,8H2,1-2H3,(H,18,20)(H,19,24).
What are the key properties of N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide?
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide has a molecular weight of 358.33 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 19404118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).