2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide

C16H15ClF2N4O4 — CID 19526775

IUPAC2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide
SMILESCOc1cc(NC(=O)Cn2nc(C(F)F)c(Cl)c2C2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H15ClF2N4O4/c1-27-11-5-9(4-10(6-11)23(25)26)20-12(24)7-22-15(8-2-3-8)13(17)14(21-22)16(18)19/h4-6,8,16H,2-3,7H2,1H3,(H,20,24)
InChIKeyQRJQKXNWPRRHFX-UHFFFAOYSA-N
MW400.77 g/mol
LogP3.91
Rot. Bonds7

About 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide

2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide (PubChem CID 19526775) has the molecular formula C16H15ClF2N4O4 and a molecular weight of 400.77 g/mol. Its IUPAC name is 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide
PubChem CID19526775
Molecular FormulaC16H15ClF2N4O4
Molecular Weight400.77 g/mol
Exact Mass400.07
IUPAC Name2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide
SMILESCOc1cc(NC(=O)Cn2nc(C(F)F)c(Cl)c2C2CC2)cc([N+](=O)[O-])c1
InChIInChI=1S/C16H15ClF2N4O4/c1-27-11-5-9(4-10(6-11)23(25)26)20-12(24)7-22-15(8-2-3-8)13(17)14(21-22)16(18)19/h4-6,8,16H,2-3,7H2,1H3,(H,20,24)
InChIKeyQRJQKXNWPRRHFX-UHFFFAOYSA-N
XLogP3.91
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.77
LogP ≤ 53.91
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

2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19517507
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
CID 19517517
2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-phenylacetamide
CID 19526769
2-[3-cyclopropyl-5-(difluoromethyl)pyrazol-1-yl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19530353
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-[3-nitro-5-[3-(trifluoromethyl)phenoxy]phenyl]acetamide
CID 19527242
N-(4-acetylphenyl)-2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]acetamide
CID 19526729
2-[4-bromo-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19520052
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)propanamide
CID 19531579
2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 19523990
2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 19526833
2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]acetamide
CID 19526692
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 19527030

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide?
The IUPAC name of 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide (CID 19526775) is 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide is COc1cc(NC(=O)Cn2nc(C(F)F)c(Cl)c2C2CC2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide?
The InChIKey is QRJQKXNWPRRHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2N4O4/c1-27-11-5-9(4-10(6-11)23(25)26)20-12(24)7-22-15(8-2-3-8)13(17)14(21-22)16(18)19/h4-6,8,16H,2-3,7H2,1H3,(H,20,24).
What are the key properties of 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide?
2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide has a molecular weight of 400.77 g/mol, XLogP of 3.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(3-methoxy-5-nitrophenyl)acetamide is sourced from PubChem (CID 19526775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).