2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide

C12H14F2N6O3 — CID 19346261

IUPAC2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)cc1NC(=O)Cn1nc(C(F)F)c([N+](=O)[O-])c1C
InChIInChI=1S/C12H14F2N6O3/c1-6-8(4-18(3)16-6)15-9(21)5-19-7(2)11(20(22)23)10(17-19)12(13)14/h4,12H,5H2,1-3H3,(H,15,21)
InChIKeyUUCNPMBNTPZSMV-UHFFFAOYSA-N
MW328.28 g/mol
LogP1.72
Rot. Bonds5

About 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide

2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide (PubChem CID 19346261) has the molecular formula C12H14F2N6O3 and a molecular weight of 328.28 g/mol. Its IUPAC name is 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide.

Molecular Properties

Compound Name2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide
PubChem CID19346261
Molecular FormulaC12H14F2N6O3
Molecular Weight328.28 g/mol
Exact Mass328.11
IUPAC Name2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide
SMILESCc1nn(C)cc1NC(=O)Cn1nc(C(F)F)c([N+](=O)[O-])c1C
InChIInChI=1S/C12H14F2N6O3/c1-6-8(4-18(3)16-6)15-9(21)5-19-7(2)11(20(22)23)10(17-19)12(13)14/h4,12H,5H2,1-3H3,(H,15,21)
InChIKeyUUCNPMBNTPZSMV-UHFFFAOYSA-N
XLogP1.72
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.28
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide
CID 19529030
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(4-methyl-3,5-dinitrophenyl)acetamide
CID 19529152
N-(4-acetamidophenyl)-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
CID 19528981
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(2-hydroxy-4-nitrophenyl)acetamide
CID 19529264
N-(3-chloro-2-methylphenyl)-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
CID 19528963
ethyl 4-[2-[4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-3-methylpyrazol-1-yl]propanoyl]piperazine-1-carboxylate
CID 19529255
4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19529203
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(2-hydroxyethyl)acetamide
CID 19529035
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]acetamide
CID 19529033
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[3,5-dimethyl-1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-4-yl]acetamide
CID 19402173
4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N,N-dimethylpyrazole-5-carboxamide
CID 19529241
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)acetamide
CID 19529197

Frequently Asked Questions

What is the IUPAC name of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide?
The IUPAC name of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide (CID 19346261) is 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide.
What is the SMILES notation for 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide?
The canonical SMILES for 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide is Cc1nn(C)cc1NC(=O)Cn1nc(C(F)F)c([N+](=O)[O-])c1C.
What is the InChIKey of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide?
The InChIKey is UUCNPMBNTPZSMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N6O3/c1-6-8(4-18(3)16-6)15-9(21)5-19-7(2)11(20(22)23)10(17-19)12(13)14/h4,12H,5H2,1-3H3,(H,15,21).
What are the key properties of 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide?
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide has a molecular weight of 328.28 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-(1,3-dimethylpyrazol-4-yl)acetamide is sourced from PubChem (CID 19346261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).