N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide

C18H20F4N4O4 — CID 19281969

IUPACN-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
SMILESCc1nn(CCNC(=O)c2cccc(COCC(F)(F)C(F)F)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H20F4N4O4/c1-11-15(26(28)29)12(2)25(24-11)7-6-23-16(27)14-5-3-4-13(8-14)9-30-10-18(21,22)17(19)20/h3-5,8,17H,6-7,9-10H2,1-2H3,(H,23,27)
InChIKeyPUJKKETXANDIJK-UHFFFAOYSA-N
MW432.37 g/mol
LogP3.26
Rot. Bonds10

About N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide

N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide (PubChem CID 19281969) has the molecular formula C18H20F4N4O4 and a molecular weight of 432.37 g/mol. Its IUPAC name is N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
PubChem CID19281969
Molecular FormulaC18H20F4N4O4
Molecular Weight432.37 g/mol
Exact Mass432.14
IUPAC NameN-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide
SMILESCc1nn(CCNC(=O)c2cccc(COCC(F)(F)C(F)F)c2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C18H20F4N4O4/c1-11-15(26(28)29)12(2)25(24-11)7-6-23-16(27)14-5-3-4-13(8-14)9-30-10-18(21,22)17(19)20/h3-5,8,17H,6-7,9-10H2,1-2H3,(H,23,27)
InChIKeyPUJKKETXANDIJK-UHFFFAOYSA-N
XLogP3.26
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.37
LogP ≤ 53.26
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'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)methyl]benzoate
CID 5227819
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(methoxymethyl)benzamide
CID 30954909
N-({1-methyl-1H,4H,6H,7H-pyrano[4,3-c]pyrazol-3-yl}methyl)-3-(trifluoromethyl)benzamide
CID 71808490
1-methyl-N-(2-methylpropyl)-4-[({3-[(2,2,3,3-tetrafluoropropoxy)methyl]phenyl}carbonyl)amino]-1H-pyrazole-5-carboxamide
CID 19585035
1-ethyl-N-(propan-2-yl)-4-[({3-[(2,2,3,3-tetrafluoropropoxy)methyl]phenyl}carbonyl)amino]-1H-pyrazole-3-carboxamide
CID 17024088
Methyl 4-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]benzoate
CID 118171482
N-methyl-N-[(1-methylpyrazol-5-yl)methyl]{3-[(2,2,3,3-tetrafluoropropoxy)methy l]phenyl}carboxamide
CID 4867323
4-(difluoromethoxy)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetyl]benzamide
CID 8487399
[2-Oxo-2-(2,2,2-trifluoroethylamino)ethyl] 4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoate
CID 9063934
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,2-trifluoroethoxymethyl)benzamide
CID 19281986
4-(difluoromethoxy)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 19282007
2-(difluoromethoxy)-N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]benzamide
CID 19282008

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide?
The IUPAC name of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide (CID 19281969) is N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide.
What is the SMILES notation for N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide?
The canonical SMILES for N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide is Cc1nn(CCNC(=O)c2cccc(COCC(F)(F)C(F)F)c2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide?
The InChIKey is PUJKKETXANDIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F4N4O4/c1-11-15(26(28)29)12(2)25(24-11)7-6-23-16(27)14-5-3-4-13(8-14)9-30-10-18(21,22)17(19)20/h3-5,8,17H,6-7,9-10H2,1-2H3,(H,23,27).
What are the key properties of N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide?
N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide has a molecular weight of 432.37 g/mol, XLogP of 3.26, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethyl]-3-(2,2,3,3-tetrafluoropropoxymethyl)benzamide is sourced from PubChem (CID 19281969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).