1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine

C12H21F3N4 — CID 83089187

IUPAC1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCn1cc(C(CN)NCC(F)(F)F)c(C(C)(C)C)n1
InChIInChI=1S/C12H21F3N4/c1-11(2,3)10-8(6-19(4)18-10)9(5-16)17-7-12(13,14)15/h6,9,17H,5,7,16H2,1-4H3
InChIKeyMPYWOBKZFANIQN-UHFFFAOYSA-N
MW278.32 g/mol
LogP1.87
Rot. Bonds4

About 1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine

1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine (PubChem CID 83089187) has the molecular formula C12H21F3N4 and a molecular weight of 278.32 g/mol. Its IUPAC name is 1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
PubChem CID83089187
Molecular FormulaC12H21F3N4
Molecular Weight278.32 g/mol
Exact Mass278.17
IUPAC Name1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESCn1cc(C(CN)NCC(F)(F)F)c(C(C)(C)C)n1
InChIInChI=1S/C12H21F3N4/c1-11(2,3)10-8(6-19(4)18-10)9(5-16)17-7-12(13,14)15/h6,9,17H,5,7,16H2,1-4H3
InChIKeyMPYWOBKZFANIQN-UHFFFAOYSA-N
XLogP1.87
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The IUPAC name of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine (CID 83089187) is 1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine is Cn1cc(C(CN)NCC(F)(F)F)c(C(C)(C)C)n1.
What is the InChIKey of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The InChIKey is MPYWOBKZFANIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N4/c1-11(2,3)10-8(6-19(4)18-10)9(5-16)17-7-12(13,14)15/h6,9,17H,5,7,16H2,1-4H3.
What are the key properties of 1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine has a molecular weight of 278.32 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1-methylpyrazol-4-yl)-N-(2,2,2-trifluoroethyl)ethane-1,2-diamine is sourced from PubChem (CID 83089187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).