2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide

C14H11ClF4N4O3 — CID 19526083

IUPAC2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)Cn1nc(C(F)F)c(Cl)c1C(F)F
InChIInChI=1S/C14H11ClF4N4O3/c1-6-4-7(23(25)26)2-3-8(6)20-9(24)5-22-12(14(18)19)10(15)11(21-22)13(16)17/h2-4,13-14H,5H2,1H3,(H,20,24)
InChIKeySOMJAUOWKKVGNH-UHFFFAOYSA-N
MW394.71 g/mol
LogP4.27
Rot. Bonds6

About 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide

2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide (PubChem CID 19526083) has the molecular formula C14H11ClF4N4O3 and a molecular weight of 394.71 g/mol. Its IUPAC name is 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide
PubChem CID19526083
Molecular FormulaC14H11ClF4N4O3
Molecular Weight394.71 g/mol
Exact Mass394.05
IUPAC Name2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide
SMILESCc1cc([N+](=O)[O-])ccc1NC(=O)Cn1nc(C(F)F)c(Cl)c1C(F)F
InChIInChI=1S/C14H11ClF4N4O3/c1-6-4-7(23(25)26)2-3-8(6)20-9(24)5-22-12(14(18)19)10(15)11(21-22)13(16)17/h2-4,13-14H,5H2,1H3,(H,20,24)
InChIKeySOMJAUOWKKVGNH-UHFFFAOYSA-N
XLogP4.27
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.71
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)acetamide
CID 19529264
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-[2-(difluoromethoxy)-4-methylphenyl]acetamide
CID 19526148
N-(2-methyl-4-nitrophenyl)-2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19521848
2-[4-chloro-5-cyclopropyl-3-(trifluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 19527066
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-(5-chloro-2-methylphenyl)acetamide
CID 19517380
2-[4-bromo-5-cyclopropyl-3-(difluoromethyl)pyrazol-1-yl]-N-(2-chloro-5-nitrophenyl)acetamide
CID 19523990
methyl 4-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate
CID 19526249
2-[3-(1,3-benzodioxol-5-yl)-6-oxopyridazin-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide
CID 121051183
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]acetamide
CID 19517507
N-(3-chloro-2-methylphenyl)-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
CID 19528963
2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]-N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]acetamide
CID 19517517
2-(1,3-dioxoisoindol-2-yl)-N-(2-methyl-4-nitrophenyl)acetamide
CID 2878056

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide?
The IUPAC name of 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide (CID 19526083) is 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide?
The canonical SMILES for 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide is Cc1cc([N+](=O)[O-])ccc1NC(=O)Cn1nc(C(F)F)c(Cl)c1C(F)F.
What is the InChIKey of 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide?
The InChIKey is SOMJAUOWKKVGNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF4N4O3/c1-6-4-7(23(25)26)2-3-8(6)20-9(24)5-22-12(14(18)19)10(15)11(21-22)13(16)17/h2-4,13-14H,5H2,1H3,(H,20,24).
What are the key properties of 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide?
2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide has a molecular weight of 394.71 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]-N-(2-methyl-4-nitrophenyl)acetamide is sourced from PubChem (CID 19526083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).