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

C9H15F3N4 — CID 66028493

IUPAC3-methyl-1-propan-2-yl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine
SMILESCc1nn(C(C)C)c(NCC(F)(F)F)c1N
InChIInChI=1S/C9H15F3N4/c1-5(2)16-8(7(13)6(3)15-16)14-4-9(10,11)12/h5,14H,4,13H2,1-3H3
InChIKeyNEHACAVIRHTXSX-UHFFFAOYSA-N
MW236.24 g/mol
LogP2.33
Rot. Bonds3

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

3-methyl-1-propan-2-yl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine (PubChem CID 66028493) has the molecular formula C9H15F3N4 and a molecular weight of 236.24 g/mol. Its IUPAC name is 3-methyl-1-propan-2-yl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine.

Molecular Properties

Compound Name3-methyl-1-propan-2-yl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine
PubChem CID66028493
Molecular FormulaC9H15F3N4
Molecular Weight236.24 g/mol
Exact Mass236.12
IUPAC Name3-methyl-1-propan-2-yl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine
SMILESCc1nn(C(C)C)c(NCC(F)(F)F)c1N
InChIInChI=1S/C9H15F3N4/c1-5(2)16-8(7(13)6(3)15-16)14-4-9(10,11)12/h5,14H,4,13H2,1-3H3
InChIKeyNEHACAVIRHTXSX-UHFFFAOYSA-N
XLogP2.33
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.24
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-propan-2-yl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine?
The IUPAC name of 3-methyl-1-propan-2-yl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine (CID 66028493) is 3-methyl-1-propan-2-yl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine.
What is the SMILES notation for 3-methyl-1-propan-2-yl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine?
The canonical SMILES for 3-methyl-1-propan-2-yl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine is Cc1nn(C(C)C)c(NCC(F)(F)F)c1N.
What is the InChIKey of 3-methyl-1-propan-2-yl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine?
The InChIKey is NEHACAVIRHTXSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4/c1-5(2)16-8(7(13)6(3)15-16)14-4-9(10,11)12/h5,14H,4,13H2,1-3H3.
What are the key properties of 3-methyl-1-propan-2-yl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine?
3-methyl-1-propan-2-yl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine has a molecular weight of 236.24 g/mol, XLogP of 2.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-propan-2-yl-5-N-(2,2,2-trifluoroethyl)pyrazole-4,5-diamine is sourced from PubChem (CID 66028493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).