N-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide

C19H16F2N4O4 — CID 4865721

IUPACN-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide
SMILESCc1cc([N+](=O)[O-])nn1Cc1ccccc1C(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C19H16F2N4O4/c1-12-10-17(25(27)28)23-24(12)11-13-4-2-3-5-16(13)18(26)22-14-6-8-15(9-7-14)29-19(20)21/h2-10,19H,11H2,1H3,(H,22,26)
InChIKeyUWGAHWASRFEYGF-UHFFFAOYSA-N
MW402.36 g/mol
LogP4.00
Rot. Bonds7

About N-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide

N-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide (PubChem CID 4865721) has the molecular formula C19H16F2N4O4 and a molecular weight of 402.36 g/mol. Its IUPAC name is N-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide
PubChem CID4865721
Molecular FormulaC19H16F2N4O4
Molecular Weight402.36 g/mol
Exact Mass402.11
IUPAC NameN-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide
SMILESCc1cc([N+](=O)[O-])nn1Cc1ccccc1C(=O)Nc1ccc(OC(F)F)cc1
InChIInChI=1S/C19H16F2N4O4/c1-12-10-17(25(27)28)23-24(12)11-13-4-2-3-5-16(13)18(26)22-14-6-8-15(9-7-14)29-19(20)21/h2-10,19H,11H2,1H3,(H,22,26)
InChIKeyUWGAHWASRFEYGF-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
N-(4-methoxybenzyl)-4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanamide
CID 16193082
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
4-(5-methyl-3-nitro-1H-pyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 46506012
5-methyl-1-[(4-methylphenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
CID 73213156
1-benzyl-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
CID 177644306
5-methyl-1-[(2-methylphenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
CID 177644966
N-[5-cyclopropyl-2-[(4-methoxyphenyl)methyl]pyrazol-3-yl]-3,5-dinitro-benzamide
CID 71588479
1-(2-fluorobenzyl)-N-(4-methoxybenzyl)-3-nitro-1H-pyrazole-5-carboxamide
CID 5304447
N-{4-[chloro(difluoro)methoxy]phenyl}-1-methyl-3-nitro-1H-pyrazole-5-carboxamide
CID 5306419
4-bromo-1-methyl-5-nitro-N-[4-[3-(trifluoromethyl)phenoxy]phenyl]pyrazole-3-carboxamide
CID 22019201

Frequently Asked Questions

What is the IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide (CID 4865721) is N-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide is Cc1cc([N+](=O)[O-])nn1Cc1ccccc1C(=O)Nc1ccc(OC(F)F)cc1.
What is the InChIKey of N-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide?
The InChIKey is UWGAHWASRFEYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F2N4O4/c1-12-10-17(25(27)28)23-24(12)11-13-4-2-3-5-16(13)18(26)22-14-6-8-15(9-7-14)29-19(20)21/h2-10,19H,11H2,1H3,(H,22,26).
What are the key properties of N-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide?
N-[4-(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-[4-(difluoromethoxy)phenyl]-2-[(5-methyl-3-nitropyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 4865721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).