4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N,N-dimethylpyrazole-5-carboxamide

C15H19F2N7O4 — CID 19529241

IUPAC4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N,N-dimethylpyrazole-5-carboxamide
SMILESCCn1ncc(NC(=O)Cn2nc(C(F)F)c([N+](=O)[O-])c2C)c1C(=O)N(C)C
InChIInChI=1S/C15H19F2N7O4/c1-5-22-13(15(26)21(3)4)9(6-18-22)19-10(25)7-23-8(2)12(24(27)28)11(20-23)14(16)17/h6,14H,5,7H2,1-4H3,(H,19,25)
InChIKeyMCSMFPMOAUWLRL-UHFFFAOYSA-N
MW399.36 g/mol
LogP1.59
Rot. Bonds7

About 4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N,N-dimethylpyrazole-5-carboxamide

4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N,N-dimethylpyrazole-5-carboxamide (PubChem CID 19529241) has the molecular formula C15H19F2N7O4 and a molecular weight of 399.36 g/mol. Its IUPAC name is 4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N,N-dimethylpyrazole-5-carboxamide.

Molecular Properties

Compound Name4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N,N-dimethylpyrazole-5-carboxamide
PubChem CID19529241
Molecular FormulaC15H19F2N7O4
Molecular Weight399.36 g/mol
Exact Mass399.15
IUPAC Name4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N,N-dimethylpyrazole-5-carboxamide
SMILESCCn1ncc(NC(=O)Cn2nc(C(F)F)c([N+](=O)[O-])c2C)c1C(=O)N(C)C
InChIInChI=1S/C15H19F2N7O4/c1-5-22-13(15(26)21(3)4)9(6-18-22)19-10(25)7-23-8(2)12(24(27)28)11(20-23)14(16)17/h6,14H,5,7H2,1-4H3,(H,19,25)
InChIKeyMCSMFPMOAUWLRL-UHFFFAOYSA-N
XLogP1.59
TPSA128.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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)acetamide
CID 19346261
N-(4-acetamidophenyl)-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
CID 19528981
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-hydroxy-4-nitrophenyl)acetamide
CID 19529264
N-(3-chloro-2-methylphenyl)-2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetamide
CID 19528963
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-(4-methyl-3,5-dinitrophenyl)acetamide
CID 19529152
4-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
CID 19517651
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-[1-(2,2,2-trifluoroethoxymethyl)pyrazol-4-yl]acetamide
CID 19529246
4-[[2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)acetyl]amino]-N-(1,5-dimethylpyrazol-4-yl)-1-ethylpyrazole-5-carboxamide
CID 19529522
2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]-N-[(1,3-dimethylpyrazol-4-yl)methyl]acetamide
CID 19529030

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N,N-dimethylpyrazole-5-carboxamide?
The IUPAC name of 4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N,N-dimethylpyrazole-5-carboxamide (CID 19529241) is 4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N,N-dimethylpyrazole-5-carboxamide.
What is the SMILES notation for 4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N,N-dimethylpyrazole-5-carboxamide?
The canonical SMILES for 4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N,N-dimethylpyrazole-5-carboxamide is CCn1ncc(NC(=O)Cn2nc(C(F)F)c([N+](=O)[O-])c2C)c1C(=O)N(C)C.
What is the InChIKey of 4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N,N-dimethylpyrazole-5-carboxamide?
The InChIKey is MCSMFPMOAUWLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19F2N7O4/c1-5-22-13(15(26)21(3)4)9(6-18-22)19-10(25)7-23-8(2)12(24(27)28)11(20-23)14(16)17/h6,14H,5,7H2,1-4H3,(H,19,25).
What are the key properties of 4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N,N-dimethylpyrazole-5-carboxamide?
4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N,N-dimethylpyrazole-5-carboxamide has a molecular weight of 399.36 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N,N-dimethylpyrazole-5-carboxamide is sourced from PubChem (CID 19529241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).