2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]acetamide

C22H20F2N4O4 — CID 4865600

IUPAC2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]acetamide
SMILESCc1ccccc1Oc1cc(NC(=O)Cn2nc(C(F)F)cc2C2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H20F2N4O4/c1-13-4-2-3-5-20(13)32-17-9-15(8-16(10-17)28(30)31)25-21(29)12-27-19(14-6-7-14)11-18(26-27)22(23)24/h2-5,8-11,14,22H,6-7,12H2,1H3,(H,25,29)
InChIKeyWKFXVNVQPRNRFA-UHFFFAOYSA-N
MW442.42 g/mol
LogP5.35
Rot. Bonds8

About 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]acetamide

2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]acetamide (PubChem CID 4865600) has the molecular formula C22H20F2N4O4 and a molecular weight of 442.42 g/mol. Its IUPAC name is 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]acetamide.

Molecular Properties

Compound Name2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]acetamide
PubChem CID4865600
Molecular FormulaC22H20F2N4O4
Molecular Weight442.42 g/mol
Exact Mass442.15
IUPAC Name2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]acetamide
SMILESCc1ccccc1Oc1cc(NC(=O)Cn2nc(C(F)F)cc2C2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C22H20F2N4O4/c1-13-4-2-3-5-20(13)32-17-9-15(8-16(10-17)28(30)31)25-21(29)12-27-19(14-6-7-14)11-18(26-27)22(23)24/h2-5,8-11,14,22H,6-7,12H2,1H3,(H,25,29)
InChIKeyWKFXVNVQPRNRFA-UHFFFAOYSA-N
XLogP5.35
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.42
LogP ≤ 55.35
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

4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide
CID 12004811
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-[3-(2-methylphenoxy)-5-nitrophenyl]butanamide
CID 12004812
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]butanamide
CID 12004813
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-[3-(4-fluorophenoxy)-5-nitrophenyl]butanamide
CID 12004814
N-{3-(3,5-dimethylphenoxy)-5-nitrophenyl}-1-ethyl-3,5-dimethyl-1H-pyrazole-4-carboxamide
CID 998366
2-[4-bromo-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide
CID 1046560
2-[4-chloro-5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide
CID 1113750
4-(5-methyl-3-nitro-1-pyrazolyl)-N-[3-(4-methylphenoxy)-5-nitrophenyl]butanamide
CID 12004777
4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)-N-(3-nitro-5-phenoxyphenyl)butanamide
CID 12004816
N-[3-(4-fluorophenoxy)-5-nitrophenyl]-4-(5-methyl-3-nitro-1H-pyrazol-1-yl)butanamide
CID 12004985
N-[3-(2,4-difluorophenoxy)-5-nitrophenyl]-4-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)butanamide
CID 17382128
2-(5-methyl-3-nitro-1H-pyrazol-1-yl)-N-{3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl}acetamide
CID 1420566

Frequently Asked Questions

What is the IUPAC name of 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]acetamide?
The IUPAC name of 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]acetamide (CID 4865600) is 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]acetamide.
What is the SMILES notation for 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]acetamide?
The canonical SMILES for 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]acetamide is Cc1ccccc1Oc1cc(NC(=O)Cn2nc(C(F)F)cc2C2CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]acetamide?
The InChIKey is WKFXVNVQPRNRFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O4/c1-13-4-2-3-5-20(13)32-17-9-15(8-16(10-17)28(30)31)25-21(29)12-27-19(14-6-7-14)11-18(26-27)22(23)24/h2-5,8-11,14,22H,6-7,12H2,1H3,(H,25,29).
What are the key properties of 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]acetamide?
2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]acetamide has a molecular weight of 442.42 g/mol, XLogP of 5.35, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]acetamide is sourced from PubChem (CID 4865600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).