N-[2-(difluoromethoxy)phenyl]-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide

C19H16F2N4O4 — CID 4865693

IUPACN-[2-(difluoromethoxy)phenyl]-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide
SMILESCc1cc([N+](=O)[O-])nn1Cc1ccccc1C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C19H16F2N4O4/c1-12-10-17(25(27)28)23-24(12)11-13-6-2-3-7-14(13)18(26)22-15-8-4-5-9-16(15)29-19(20)21/h2-10,19H,11H2,1H3,(H,22,26)
InChIKeyUBZODFRSEMOMCD-UHFFFAOYSA-N
MW402.36 g/mol
LogP4.00
Rot. Bonds7

About N-[2-(difluoromethoxy)phenyl]-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide

N-[2-(difluoromethoxy)phenyl]-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide (PubChem CID 4865693) has the molecular formula C19H16F2N4O4 and a molecular weight of 402.36 g/mol. Its IUPAC name is N-[2-(difluoromethoxy)phenyl]-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(difluoromethoxy)phenyl]-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide
PubChem CID4865693
Molecular FormulaC19H16F2N4O4
Molecular Weight402.36 g/mol
Exact Mass402.11
IUPAC NameN-[2-(difluoromethoxy)phenyl]-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide
SMILESCc1cc([N+](=O)[O-])nn1Cc1ccccc1C(=O)Nc1ccccc1OC(F)F
InChIInChI=1S/C19H16F2N4O4/c1-12-10-17(25(27)28)23-24(12)11-13-6-2-3-7-14(13)18(26)22-15-8-4-5-9-16(15)29-19(20)21/h2-10,19H,11H2,1H3,(H,22,26)
InChIKeyUBZODFRSEMOMCD-UHFFFAOYSA-N
XLogP4.00
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.36
LogP ≤ 54.00
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-{3-nitro-5-methyl-1H-pyrazol-1-yl}-1-methylethylidene)-4-methoxybenzohydrazide
CID 9616045
5-(2-methylphenyl)-1-[[3-(3-nitrophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-N-[[4-(trifluoromethoxy)phenyl]methyl]pyrazole-3-carboxamide
CID 42601201
N'-[(E)-(2-methoxyphenyl)methylidene]-4-[(5-methyl-3-nitro-1H-pyrazol-1-yl)methyl]benzohydrazide
CID 6869326
1-benzyl-3-nitro-N-(4-methoxy-2-methylphenyl)-1H-pyrazole-5-carboxamide
CID 1012307
N-[3-[5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]-4-methoxy-3-nitrobenzamide
CID 2225425
3-N-(4-fluorophenyl)-6-N-(2-methoxyphenyl)-5-methyl-7-(3-nitrophenyl)-6,7-dihydropyrazolo[1,5-a]pyrimidine-3,6-dicarboxamide
CID 145917913
1-(2-fluorobenzyl)-N-(4-methoxybenzyl)-3-nitro-1H-pyrazole-5-carboxamide
CID 5304447
5-[2-fluoro-6-(trifluoromethyl)phenyl]-1-methyl-N-[2-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
CID 90271546
N-[2-ethyl-5-(4-nitrophenyl)pyrazol-3-yl]-4-(trifluoromethoxy)benzamide
CID 151960543
5-Amino-3-[4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-(3,3,3-trifluoro-2-methylpropyl)pyrazole-4-carboxamide
CID 155074523
5-Amino-3-[4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-(1,1,1-trifluoropropan-2-yl)pyrazole-4-carboxamide
CID 156442815
5-amino-3-[4-[(5-fluoro-2-methoxyanilino)methyl]phenyl]-1-[(2S)-1,1,1-trifluoropropan-2-yl]pyrazole-4-carboxamide
CID 156442816

Frequently Asked Questions

What is the IUPAC name of N-[2-(difluoromethoxy)phenyl]-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-[2-(difluoromethoxy)phenyl]-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide (CID 4865693) is N-[2-(difluoromethoxy)phenyl]-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[2-(difluoromethoxy)phenyl]-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[2-(difluoromethoxy)phenyl]-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide is Cc1cc([N+](=O)[O-])nn1Cc1ccccc1C(=O)Nc1ccccc1OC(F)F.
What is the InChIKey of N-[2-(difluoromethoxy)phenyl]-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide?
The InChIKey is UBZODFRSEMOMCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O4/c1-12-10-17(25(27)28)23-24(12)11-13-6-2-3-7-14(13)18(26)22-15-8-4-5-9-16(15)29-19(20)21/h2-10,19H,11H2,1H3,(H,22,26).
What are the key properties of N-[2-(difluoromethoxy)phenyl]-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide?
N-[2-(difluoromethoxy)phenyl]-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide has a molecular weight of 402.36 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(difluoromethoxy)phenyl]-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 4865693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).