N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide

C16H15FN6O3 — CID 998871

IUPACN-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2ccn(Cc3ccccc3F)n2)c1[N+](=O)[O-]
InChIInChI=1S/C16H15FN6O3/c1-10-14(23(25)26)15(21(2)19-10)16(24)18-13-7-8-22(20-13)9-11-5-3-4-6-12(11)17/h3-8H,9H2,1-2H3,(H,18,20,24)
InChIKeyOZHXMMWFUHRLEK-UHFFFAOYSA-N
MW358.33 g/mol
LogP2.27
Rot. Bonds5

About N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide

N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide (PubChem CID 998871) has the molecular formula C16H15FN6O3 and a molecular weight of 358.33 g/mol. Its IUPAC name is N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
PubChem CID998871
Molecular FormulaC16H15FN6O3
Molecular Weight358.33 g/mol
Exact Mass358.12
IUPAC NameN-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
SMILESCc1nn(C)c(C(=O)Nc2ccn(Cc3ccccc3F)n2)c1[N+](=O)[O-]
InChIInChI=1S/C16H15FN6O3/c1-10-14(23(25)26)15(21(2)19-10)16(24)18-13-7-8-22(20-13)9-11-5-3-4-6-12(11)17/h3-8H,9H2,1-2H3,(H,18,20,24)
InChIKeyOZHXMMWFUHRLEK-UHFFFAOYSA-N
XLogP2.27
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 52.27
H-Bond Donors ≤ 51
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-bromo-1,3-dimethyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazole-5-carboxamide
CID 19480334
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide
CID 19285871
2,6-difluoro-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]benzamide
CID 17088808
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-[(5-methyl-3-nitropyrazol-1-yl)methyl]thiophene-2-carboxamide
CID 19496618
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-(2-methylphenoxy)acetamide
CID 19286047
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]pyridine-3-carboxamide
CID 35273830
1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 19324796
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-5-phenyl-1,2-oxazole-3-carboxamide
CID 4867168
4-chloro-N-[1-[(2-fluorophenyl)methyl]-1,2,4-triazol-3-yl]-1,3-dimethylpyrazole-5-carboxamide
CID 19477053
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-2-(5-methylpyrazol-1-yl)acetamide
CID 19285937
1-(1,3-dimethylpyrazol-4-yl)-3-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19342858
3-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[1-[(2-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19411187

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide (CID 998871) is N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide is Cc1nn(C)c(C(=O)Nc2ccn(Cc3ccccc3F)n2)c1[N+](=O)[O-].
What is the InChIKey of N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
The InChIKey is OZHXMMWFUHRLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN6O3/c1-10-14(23(25)26)15(21(2)19-10)16(24)18-13-7-8-22(20-13)9-11-5-3-4-6-12(11)17/h3-8H,9H2,1-2H3,(H,18,20,24).
What are the key properties of N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide?
N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide has a molecular weight of 358.33 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 998871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).