N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide

C15H12ClFN6O3 — CID 135776460

IUPACN-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESCc1cc(NC(=O)c2cc([N+](=O)[O-])[nH]n2)nn1Cc1ccc(F)cc1Cl
InChIInChI=1S/C15H12ClFN6O3/c1-8-4-13(18-15(24)12-6-14(20-19-12)23(25)26)21-22(8)7-9-2-3-10(17)5-11(9)16/h2-6H,7H2,1H3,(H,19,20)(H,18,21,24)
InChIKeyBJBNMBUKOXMZMB-UHFFFAOYSA-N
MW378.75 g/mol
LogP2.92
Rot. Bonds5

About N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide

N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide (PubChem CID 135776460) has the molecular formula C15H12ClFN6O3 and a molecular weight of 378.75 g/mol. Its IUPAC name is N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
PubChem CID135776460
Molecular FormulaC15H12ClFN6O3
Molecular Weight378.75 g/mol
Exact Mass378.06
IUPAC NameN-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
SMILESCc1cc(NC(=O)c2cc([N+](=O)[O-])[nH]n2)nn1Cc1ccc(F)cc1Cl
InChIInChI=1S/C15H12ClFN6O3/c1-8-4-13(18-15(24)12-6-14(20-19-12)23(25)26)21-22(8)7-9-2-3-10(17)5-11(9)16/h2-6H,7H2,1H3,(H,19,20)(H,18,21,24)
InChIKeyBJBNMBUKOXMZMB-UHFFFAOYSA-N
XLogP2.92
TPSA118.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.75
LogP ≤ 52.92
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-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzamide
CID 19345454
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(2,4-dichlorophenyl)-1H-pyrazole-5-carboxamide
CID 19345665
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-(3-methyl-4-nitropyrazol-1-yl)propanamide
CID 19345601
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-4-[(4-fluorophenoxy)methyl]benzamide
CID 19345604
3-[4-[[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471400
N-[1-[(4-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135733110
5-[[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494392
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-cyclopropyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 19345547
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-2-[(4-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19345682
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-1-[(2,3-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19345634
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-nitrobenzamide
CID 19335373
3-(4-bromo-3,5-dimethylpyrazol-1-yl)-N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]propanamide
CID 19345538

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide (CID 135776460) is N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide is Cc1cc(NC(=O)c2cc([N+](=O)[O-])[nH]n2)nn1Cc1ccc(F)cc1Cl.
What is the InChIKey of N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is BJBNMBUKOXMZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN6O3/c1-8-4-13(18-15(24)12-6-14(20-19-12)23(25)26)21-22(8)7-9-2-3-10(17)5-11(9)16/h2-6H,7H2,1H3,(H,19,20)(H,18,21,24).
What are the key properties of N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide?
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 378.75 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135776460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).