1-methyl-4-nitro-3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-5-amine

C10H15F3N4O2S — CID 106431021

IUPAC1-methyl-4-nitro-3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-5-amine
SMILESCC(C)c1nn(C)c(NCCSC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H15F3N4O2S/c1-6(2)7-8(17(18)19)9(16(3)15-7)14-4-5-20-10(11,12)13/h6,14H,4-5H2,1-3H3
InChIKeyXTICAZMSIDWJHR-UHFFFAOYSA-N
MW312.32 g/mol
LogP3.12
Rot. Bonds6

About 1-methyl-4-nitro-3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-5-amine

1-methyl-4-nitro-3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-5-amine (PubChem CID 106431021) has the molecular formula C10H15F3N4O2S and a molecular weight of 312.32 g/mol. Its IUPAC name is 1-methyl-4-nitro-3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-5-amine.

Molecular Properties

Compound Name1-methyl-4-nitro-3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-5-amine
PubChem CID106431021
Molecular FormulaC10H15F3N4O2S
Molecular Weight312.32 g/mol
Exact Mass312.09
IUPAC Name1-methyl-4-nitro-3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-5-amine
SMILESCC(C)c1nn(C)c(NCCSC(F)(F)F)c1[N+](=O)[O-]
InChIInChI=1S/C10H15F3N4O2S/c1-6(2)7-8(17(18)19)9(16(3)15-7)14-4-5-20-10(11,12)13/h6,14H,4-5H2,1-3H3
InChIKeyXTICAZMSIDWJHR-UHFFFAOYSA-N
XLogP3.12
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.32
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-methyl-4-nitro-3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-5-amine?
The IUPAC name of 1-methyl-4-nitro-3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-5-amine (CID 106431021) is 1-methyl-4-nitro-3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-5-amine.
What is the SMILES notation for 1-methyl-4-nitro-3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-5-amine?
The canonical SMILES for 1-methyl-4-nitro-3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-5-amine is CC(C)c1nn(C)c(NCCSC(F)(F)F)c1[N+](=O)[O-].
What is the InChIKey of 1-methyl-4-nitro-3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-5-amine?
The InChIKey is XTICAZMSIDWJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15F3N4O2S/c1-6(2)7-8(17(18)19)9(16(3)15-7)14-4-5-20-10(11,12)13/h6,14H,4-5H2,1-3H3.
What are the key properties of 1-methyl-4-nitro-3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-5-amine?
1-methyl-4-nitro-3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-5-amine has a molecular weight of 312.32 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-nitro-3-propan-2-yl-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazol-5-amine is sourced from PubChem (CID 106431021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).