N-butyl-1-methyl-3-(trifluoromethyl)pyrazol-5-amine

C9H14F3N3 — CID 173098640

IUPACN-butyl-1-methyl-3-(trifluoromethyl)pyrazol-5-amine
SMILESCCCCNc1cc(C(F)(F)F)nn1C
InChIInChI=1S/C9H14F3N3/c1-3-4-5-13-8-6-7(9(10,11)12)14-15(8)2/h6,13H,3-5H2,1-2H3
InChIKeyIADCIESSUUIZGD-UHFFFAOYSA-N
MW221.23 g/mol
LogP2.65
Rot. Bonds4

About N-butyl-1-methyl-3-(trifluoromethyl)pyrazol-5-amine

N-butyl-1-methyl-3-(trifluoromethyl)pyrazol-5-amine (PubChem CID 173098640) has the molecular formula C9H14F3N3 and a molecular weight of 221.23 g/mol. Its IUPAC name is N-butyl-1-methyl-3-(trifluoromethyl)pyrazol-5-amine.

Molecular Properties

Compound NameN-butyl-1-methyl-3-(trifluoromethyl)pyrazol-5-amine
PubChem CID173098640
Molecular FormulaC9H14F3N3
Molecular Weight221.23 g/mol
Exact Mass221.11
IUPAC NameN-butyl-1-methyl-3-(trifluoromethyl)pyrazol-5-amine
SMILESCCCCNc1cc(C(F)(F)F)nn1C
InChIInChI=1S/C9H14F3N3/c1-3-4-5-13-8-6-7(9(10,11)12)14-15(8)2/h6,13H,3-5H2,1-2H3
InChIKeyIADCIESSUUIZGD-UHFFFAOYSA-N
XLogP2.65
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.23
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-1-methyl-3-(trifluoromethyl)pyrazol-5-amine?
The IUPAC name of N-butyl-1-methyl-3-(trifluoromethyl)pyrazol-5-amine (CID 173098640) is N-butyl-1-methyl-3-(trifluoromethyl)pyrazol-5-amine.
What is the SMILES notation for N-butyl-1-methyl-3-(trifluoromethyl)pyrazol-5-amine?
The canonical SMILES for N-butyl-1-methyl-3-(trifluoromethyl)pyrazol-5-amine is CCCCNc1cc(C(F)(F)F)nn1C.
What is the InChIKey of N-butyl-1-methyl-3-(trifluoromethyl)pyrazol-5-amine?
The InChIKey is IADCIESSUUIZGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14F3N3/c1-3-4-5-13-8-6-7(9(10,11)12)14-15(8)2/h6,13H,3-5H2,1-2H3.
What are the key properties of N-butyl-1-methyl-3-(trifluoromethyl)pyrazol-5-amine?
N-butyl-1-methyl-3-(trifluoromethyl)pyrazol-5-amine has a molecular weight of 221.23 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-methyl-3-(trifluoromethyl)pyrazol-5-amine is sourced from PubChem (CID 173098640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).