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

C16H15FN6O3 — CID 135733110

IUPACN-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc([N+](=O)[O-])[nH]n1
InChIInChI=1S/C16H15FN6O3/c1-9-15(18-16(24)13-7-14(20-19-13)23(25)26)10(2)22(21-9)8-11-3-5-12(17)6-4-11/h3-7H,8H2,1-2H3,(H,18,24)(H,19,20)
InChIKeyKXLOABGJDPRMLA-UHFFFAOYSA-N
MW358.33 g/mol
LogP2.57
Rot. Bonds5

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

N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135733110) has the molecular formula C16H15FN6O3 and a molecular weight of 358.33 g/mol. Its IUPAC name is N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135733110
Molecular FormulaC16H15FN6O3
Molecular Weight358.33 g/mol
Exact Mass358.12
IUPAC NameN-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESCc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc([N+](=O)[O-])[nH]n1
InChIInChI=1S/C16H15FN6O3/c1-9-15(18-16(24)13-7-14(20-19-13)23(25)26)10(2)22(21-9)8-11-3-5-12(17)6-4-11/h3-7H,8H2,1-2H3,(H,18,24)(H,19,20)
InChIKeyKXLOABGJDPRMLA-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

3-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzamide
CID 19409678
5-ethyl-N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,2-oxazole-3-carboxamide
CID 46246339
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-3,5-dinitrobenzamide
CID 19337878
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(3-methyl-4-nitrophenoxy)acetamide
CID 2970404
N-[1-[(2-chloro-4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19393941
N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitro-1H-pyrazole-5-carboxamide
CID 19404118
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135776460
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpyrazole-3-carboxamide
CID 4121548
N-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide
CID 17088718
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-methoxybenzamide
CID 19409659
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(trifluoromethyl)benzamide
CID 19409804
N-[1-[(3,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-nitrobenzamide
CID 19412026

Frequently Asked Questions

What is the IUPAC name of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide (CID 135733110) is N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide is Cc1nn(Cc2ccc(F)cc2)c(C)c1NC(=O)c1cc([N+](=O)[O-])[nH]n1.
What is the InChIKey of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is KXLOABGJDPRMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN6O3/c1-9-15(18-16(24)13-7-14(20-19-13)23(25)26)10(2)22(21-9)8-11-3-5-12(17)6-4-11/h3-7H,8H2,1-2H3,(H,18,24)(H,19,20).
What are the key properties of N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide?
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-nitro-1H-pyrazole-3-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-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135733110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).