N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide

C14H17F3N6O3 — CID 19524256

IUPACN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCCn1cc(CNC(=O)Cn2nc(C(F)(F)F)c([N+](=O)[O-])c2C)c(C)n1
InChIInChI=1S/C14H17F3N6O3/c1-4-21-6-10(8(2)19-21)5-18-11(24)7-22-9(3)12(23(25)26)13(20-22)14(15,16)17/h6H,4-5,7H2,1-3H3,(H,18,24)
InChIKeyCWLBXJHOJMYRIU-UHFFFAOYSA-N
MW374.32 g/mol
LogP1.96
Rot. Bonds6

About N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide

N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide (PubChem CID 19524256) has the molecular formula C14H17F3N6O3 and a molecular weight of 374.32 g/mol. Its IUPAC name is N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
PubChem CID19524256
Molecular FormulaC14H17F3N6O3
Molecular Weight374.32 g/mol
Exact Mass374.13
IUPAC NameN-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide
SMILESCCn1cc(CNC(=O)Cn2nc(C(F)(F)F)c([N+](=O)[O-])c2C)c(C)n1
InChIInChI=1S/C14H17F3N6O3/c1-4-21-6-10(8(2)19-21)5-18-11(24)7-22-9(3)12(23(25)26)13(20-22)14(15,16)17/h6H,4-5,7H2,1-3H3,(H,18,24)
InChIKeyCWLBXJHOJMYRIU-UHFFFAOYSA-N
XLogP1.96
TPSA107.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.32
LogP ≤ 51.96
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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Frequently Asked Questions

What is the IUPAC name of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The IUPAC name of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide (CID 19524256) is N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide.
What is the SMILES notation for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The canonical SMILES for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide is CCn1cc(CNC(=O)Cn2nc(C(F)(F)F)c([N+](=O)[O-])c2C)c(C)n1.
What is the InChIKey of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
The InChIKey is CWLBXJHOJMYRIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F3N6O3/c1-4-21-6-10(8(2)19-21)5-18-11(24)7-22-9(3)12(23(25)26)13(20-22)14(15,16)17/h6H,4-5,7H2,1-3H3,(H,18,24).
What are the key properties of N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide?
N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide has a molecular weight of 374.32 g/mol, XLogP of 1.96, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-2-[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]acetamide is sourced from PubChem (CID 19524256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).