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

C13H12F2N4O4 — CID 19478445

IUPACN-[4-(difluoromethoxy)-2-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCc1cc(OC(F)F)ccc1NC(=O)c1c([N+](=O)[O-])cnn1C
InChIInChI=1S/C13H12F2N4O4/c1-7-5-8(23-13(14)15)3-4-9(7)17-12(20)11-10(19(21)22)6-16-18(11)2/h3-6,13H,1-2H3,(H,17,20)
InChIKeyBLZBQKZSVOQXHF-UHFFFAOYSA-N
MW326.26 g/mol
LogP2.49
Rot. Bonds5

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

N-[4-(difluoromethoxy)-2-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 19478445) has the molecular formula C13H12F2N4O4 and a molecular weight of 326.26 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)-2-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)-2-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide
PubChem CID19478445
Molecular FormulaC13H12F2N4O4
Molecular Weight326.26 g/mol
Exact Mass326.08
IUPAC NameN-[4-(difluoromethoxy)-2-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide
SMILESCc1cc(OC(F)F)ccc1NC(=O)c1c([N+](=O)[O-])cnn1C
InChIInChI=1S/C13H12F2N4O4/c1-7-5-8(23-13(14)15)3-4-9(7)17-12(20)11-10(19(21)22)6-16-18(11)2/h3-6,13H,1-2H3,(H,17,20)
InChIKeyBLZBQKZSVOQXHF-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-[2-(difluoromethoxy)-5-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478446
N-[4-(difluoromethoxy)-2-methylphenyl]-2-methylpyrazole-3-carboxamide
CID 19475661
N-(4-chloro-2-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478348
1-methyl-4-nitro-N-(2-nitrophenyl)pyrazole-5-carboxamide
CID 19478431
N-(2-cyano-4-nitrophenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478539
N-[4-(difluoromethoxy)-2-methylphenyl]-2-(4-nitropyrazol-1-yl)propanamide
CID 19528874
4-chloro-N-[4-(difluoromethoxy)-2-methylphenyl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803666
N-[4-(difluoromethoxy)-2-methylphenyl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557852
N-[4-(difluoromethoxy)-2-methylphenyl]-2-(4-nitropyrazol-1-yl)butanamide
CID 19551707
1-[4-(difluoromethoxy)-2-methylphenyl]-3-(4-nitrophenyl)urea
CID 2957053
N-(4-ethoxy-2-nitrophenyl)-4-iodo-1-methylpyrazole-5-carboxamide
CID 19476108
N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 19478569

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)-2-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of N-[4-(difluoromethoxy)-2-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide (CID 19478445) is N-[4-(difluoromethoxy)-2-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for N-[4-(difluoromethoxy)-2-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for N-[4-(difluoromethoxy)-2-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide is Cc1cc(OC(F)F)ccc1NC(=O)c1c([N+](=O)[O-])cnn1C.
What is the InChIKey of N-[4-(difluoromethoxy)-2-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is BLZBQKZSVOQXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F2N4O4/c1-7-5-8(23-13(14)15)3-4-9(7)17-12(20)11-10(19(21)22)6-16-18(11)2/h3-6,13H,1-2H3,(H,17,20).
What are the key properties of N-[4-(difluoromethoxy)-2-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide?
N-[4-(difluoromethoxy)-2-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-[4-(difluoromethoxy)-2-methylphenyl]-1-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 19478445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).