N-[2-(difluoromethoxy)-5-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide

C13H12F2N4O4 — CID 19478446

IUPACN-[2-(difluoromethoxy)-5-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCc1ccc(OC(F)F)c(NC(=O)c2c([N+](=O)[O-])cnn2C)c1
InChIInChI=1S/C13H12F2N4O4/c1-7-3-4-10(23-13(14)15)8(5-7)17-12(20)11-9(19(21)22)6-16-18(11)2/h3-6,13H,1-2H3,(H,17,20)
InChIKeyYTVMMVKYFJSYSN-UHFFFAOYSA-N
MW326.26 g/mol
LogP2.49
Rot. Bonds5

About N-[2-(difluoromethoxy)-5-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide

N-[2-(difluoromethoxy)-5-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 19478446) has the molecular formula C13H12F2N4O4 and a molecular weight of 326.26 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)-5-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)-5-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID19478446
Molecular FormulaC13H12F2N4O4
Molecular Weight326.26 g/mol
Exact Mass326.08
IUPAC NameN-[2-(difluoromethoxy)-5-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCc1ccc(OC(F)F)c(NC(=O)c2c([N+](=O)[O-])cnn2C)c1
InChIInChI=1S/C13H12F2N4O4/c1-7-3-4-10(23-13(14)15)8(5-7)17-12(20)11-9(19(21)22)6-16-18(11)2/h3-6,13H,1-2H3,(H,17,20)
InChIKeyYTVMMVKYFJSYSN-UHFFFAOYSA-N
XLogP2.49
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 52.49
H-Bond Donors ≤ 51
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-[4-(difluoromethoxy)-2-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478445
4-chloro-N-[2-(difluoromethoxy)-5-methylphenyl]-1-ethylpyrazole-5-carboxamide
CID 19477315
1-methyl-4-nitro-N-(2-nitrophenyl)pyrazole-5-carboxamide
CID 19478431
N-[2-(difluoromethoxy)-5-methylphenyl]-2-(3-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522251
N-(4-chloro-2-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478348
N-[2-(difluoromethoxy)-5-methylphenyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551708
4-N,5-N-bis(2-methoxy-5-methylphenyl)-1-methylpyrazole-4,5-dicarboxamide
CID 29096938
N-[2-(difluoromethoxy)-4-methylphenyl]-2-(5-methyl-4-nitropyrazol-1-yl)acetamide
CID 19522526
4-chloro-N-(2-methoxy-5-methylphenyl)-1-methylpyrazole-5-carboxamide
CID 6465441
N-(2-cyano-4-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478539
N-[2-(difluoromethoxy)-5-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)-2-methylpropanamide
CID 19562258
1-methyl-4-nitro-N-[2,2,2-trifluoro-1-(3-methylphenyl)ethyl]pyrazole-5-carboxamide
CID 75519057

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)-5-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[2-(difluoromethoxy)-5-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide (CID 19478446) is N-[2-(difluoromethoxy)-5-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[2-(difluoromethoxy)-5-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[2-(difluoromethoxy)-5-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide is Cc1ccc(OC(F)F)c(NC(=O)c2c([N+](=O)[O-])cnn2C)c1.
What is the InChIKey of N-[2-(difluoromethoxy)-5-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is YTVMMVKYFJSYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4O4/c1-7-3-4-10(23-13(14)15)8(5-7)17-12(20)11-9(19(21)22)6-16-18(11)2/h3-6,13H,1-2H3,(H,17,20).
What are the key properties of N-[2-(difluoromethoxy)-5-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide?
N-[2-(difluoromethoxy)-5-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 326.26 g/mol, XLogP of 2.49, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethoxy)-5-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 19478446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).