1-(1,3-dimethylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine

C9H15F3N4 — CID 83089188

IUPAC1-(1,3-dimethylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCc1nn(C)cc1C(CN)NCC(F)(F)F
InChIInChI=1S/C9H15F3N4/c1-6-7(4-16(2)15-6)8(3-13)14-5-9(10,11)12/h4,8,14H,3,5,13H2,1-2H3
InChIKeyJIRVVLCDVXNEIJ-UHFFFAOYSA-N
MW236.24 g/mol
LogP0.88
Rot. Bonds4

About 1-(1,3-dimethylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine

1-(1,3-dimethylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine (PubChem CID 83089188) has the molecular formula C9H15F3N4 and a molecular weight of 236.24 g/mol. Its IUPAC name is 1-(1,3-dimethylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(1,3-dimethylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
PubChem CID83089188
Molecular FormulaC9H15F3N4
Molecular Weight236.24 g/mol
Exact Mass236.12
IUPAC Name1-(1,3-dimethylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCc1nn(C)cc1C(CN)NCC(F)(F)F
InChIInChI=1S/C9H15F3N4/c1-6-7(4-16(2)15-6)8(3-13)14-5-9(10,11)12/h4,8,14H,3,5,13H2,1-2H3
InChIKeyJIRVVLCDVXNEIJ-UHFFFAOYSA-N
XLogP0.88
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 ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The IUPAC name of 1-(1,3-dimethylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine (CID 83089188) is 1-(1,3-dimethylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(1,3-dimethylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(1,3-dimethylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine is Cc1nn(C)cc1C(CN)NCC(F)(F)F.
What is the InChIKey of 1-(1,3-dimethylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The InChIKey is JIRVVLCDVXNEIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4/c1-6-7(4-16(2)15-6)8(3-13)14-5-9(10,11)12/h4,8,14H,3,5,13H2,1-2H3.
What are the key properties of 1-(1,3-dimethylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
1-(1,3-dimethylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine has a molecular weight of 236.24 g/mol, XLogP of 0.88, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine is sourced from PubChem (CID 83089188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).