1-methyl-3-propyl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine

C9H15F3N4 — CID 66018250

IUPAC1-methyl-3-propyl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine
SMILESCCCc1nn(C)c(NCC(F)(F)F)c1N
InChIInChI=1S/C9H15F3N4/c1-3-4-6-7(13)8(16(2)15-6)14-5-9(10,11)12/h14H,3-5,13H2,1-2H3
InChIKeyVGSYRBZCTCAVAN-UHFFFAOYSA-N
MW236.24 g/mol
LogP1.93
Rot. Bonds4

About 1-methyl-3-propyl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine

1-methyl-3-propyl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine (PubChem CID 66018250) has the molecular formula C9H15F3N4 and a molecular weight of 236.24 g/mol. Its IUPAC name is 1-methyl-3-propyl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine.

Molecular Properties

Compound Name1-methyl-3-propyl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine
PubChem CID66018250
Molecular FormulaC9H15F3N4
Molecular Weight236.24 g/mol
Exact Mass236.12
IUPAC Name1-methyl-3-propyl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine
SMILESCCCc1nn(C)c(NCC(F)(F)F)c1N
InChIInChI=1S/C9H15F3N4/c1-3-4-6-7(13)8(16(2)15-6)14-5-9(10,11)12/h14H,3-5,13H2,1-2H3
InChIKeyVGSYRBZCTCAVAN-UHFFFAOYSA-N
XLogP1.93
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propyl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine?
The IUPAC name of 1-methyl-3-propyl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine (CID 66018250) is 1-methyl-3-propyl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine.
What is the SMILES notation for 1-methyl-3-propyl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine?
The canonical SMILES for 1-methyl-3-propyl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine is CCCc1nn(C)c(NCC(F)(F)F)c1N.
What is the InChIKey of 1-methyl-3-propyl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine?
The InChIKey is VGSYRBZCTCAVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4/c1-3-4-6-7(13)8(16(2)15-6)14-5-9(10,11)12/h14H,3-5,13H2,1-2H3.
What are the key properties of 1-methyl-3-propyl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine?
1-methyl-3-propyl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine has a molecular weight of 236.24 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propyl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine is sourced from PubChem (CID 66018250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).