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

C17H23F2N7O4 — CID 19529203

IUPAC4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)Cn2nc(C(F)F)c([N+](=O)[O-])c2C)c(C(=O)NCC(C)C)n1
InChIInChI=1S/C17H23F2N7O4/c1-5-24-7-11(13(22-24)17(28)20-6-9(2)3)21-12(27)8-25-10(4)15(26(29)30)14(23-25)16(18)19/h7,9,16H,5-6,8H2,1-4H3,(H,20,28)(H,21,27)
InChIKeyLVWGHIIBCPOLRX-UHFFFAOYSA-N
MW427.41 g/mol
LogP2.28
Rot. Bonds9

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

4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide (PubChem CID 19529203) has the molecular formula C17H23F2N7O4 and a molecular weight of 427.41 g/mol. Its IUPAC name is 4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
PubChem CID19529203
Molecular FormulaC17H23F2N7O4
Molecular Weight427.41 g/mol
Exact Mass427.18
IUPAC Name4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
SMILESCCn1cc(NC(=O)Cn2nc(C(F)F)c([N+](=O)[O-])c2C)c(C(=O)NCC(C)C)n1
InChIInChI=1S/C17H23F2N7O4/c1-5-24-7-11(13(22-24)17(28)20-6-9(2)3)21-12(27)8-25-10(4)15(26(29)30)14(23-25)16(18)19/h7,9,16H,5-6,8H2,1-4H3,(H,20,28)(H,21,27)
InChIKeyLVWGHIIBCPOLRX-UHFFFAOYSA-N
XLogP2.28
TPSA136.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.41
LogP ≤ 52.28
H-Bond Donors ≤ 52
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

4-[[2-[4-chloro-3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19517614
4-[[2-[4-chloro-3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19526247
1-ethyl-4-[[2-(5-methyl-4-nitropyrazol-1-yl)acetyl]amino]-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19522625
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-(1,3-dimethylpyrazol-4-yl)acetamide
CID 19346261
4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N,N-dimethylpyrazole-5-carboxamide
CID 19529241
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
4-[[2-(4-chloropyrazol-1-yl)acetyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide
CID 19525036
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

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide?
The IUPAC name of 4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide (CID 19529203) is 4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide.
What is the SMILES notation for 4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide?
The canonical SMILES for 4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide is CCn1cc(NC(=O)Cn2nc(C(F)F)c([N+](=O)[O-])c2C)c(C(=O)NCC(C)C)n1.
What is the InChIKey of 4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide?
The InChIKey is LVWGHIIBCPOLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N7O4/c1-5-24-7-11(13(22-24)17(28)20-6-9(2)3)21-12(27)8-25-10(4)15(26(29)30)14(23-25)16(18)19/h7,9,16H,5-6,8H2,1-4H3,(H,20,28)(H,21,27).
What are the key properties of 4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide?
4-[[2-[3-(difluoromethyl)-5-methyl-4-nitropyrazol-1-yl]acetyl]amino]-1-ethyl-N-(2-methylpropyl)pyrazole-3-carboxamide has a molecular weight of 427.41 g/mol, XLogP of 2.28, 9 rotatable bonds, 2 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-(2-methylpropyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19529203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).