1-ethyl-3-methyl-5-N-(4,4,4-trifluorobutan-2-yl)pyrazole-4,5-diamine

C10H17F3N4 — CID 114129640

IUPAC1-ethyl-3-methyl-5-N-(4,4,4-trifluorobutan-2-yl)pyrazole-4,5-diamine
SMILESCCn1nc(C)c(N)c1NC(C)CC(F)(F)F
InChIInChI=1S/C10H17F3N4/c1-4-17-9(8(14)7(3)16-17)15-6(2)5-10(11,12)13/h6,15H,4-5,14H2,1-3H3
InChIKeyNCYSSOUCYQIOGY-UHFFFAOYSA-N
MW250.27 g/mol
LogP2.55
Rot. Bonds4

About 1-ethyl-3-methyl-5-N-(4,4,4-trifluorobutan-2-yl)pyrazole-4,5-diamine

1-ethyl-3-methyl-5-N-(4,4,4-trifluorobutan-2-yl)pyrazole-4,5-diamine (PubChem CID 114129640) has the molecular formula C10H17F3N4 and a molecular weight of 250.27 g/mol. Its IUPAC name is 1-ethyl-3-methyl-5-N-(4,4,4-trifluorobutan-2-yl)pyrazole-4,5-diamine.

Molecular Properties

Compound Name1-ethyl-3-methyl-5-N-(4,4,4-trifluorobutan-2-yl)pyrazole-4,5-diamine
PubChem CID114129640
Molecular FormulaC10H17F3N4
Molecular Weight250.27 g/mol
Exact Mass250.14
IUPAC Name1-ethyl-3-methyl-5-N-(4,4,4-trifluorobutan-2-yl)pyrazole-4,5-diamine
SMILESCCn1nc(C)c(N)c1NC(C)CC(F)(F)F
InChIInChI=1S/C10H17F3N4/c1-4-17-9(8(14)7(3)16-17)15-6(2)5-10(11,12)13/h6,15H,4-5,14H2,1-3H3
InChIKeyNCYSSOUCYQIOGY-UHFFFAOYSA-N
XLogP2.55
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-methyl-5-N-(4,4,4-trifluorobutan-2-yl)pyrazole-4,5-diamine?
The IUPAC name of 1-ethyl-3-methyl-5-N-(4,4,4-trifluorobutan-2-yl)pyrazole-4,5-diamine (CID 114129640) is 1-ethyl-3-methyl-5-N-(4,4,4-trifluorobutan-2-yl)pyrazole-4,5-diamine.
What is the SMILES notation for 1-ethyl-3-methyl-5-N-(4,4,4-trifluorobutan-2-yl)pyrazole-4,5-diamine?
The canonical SMILES for 1-ethyl-3-methyl-5-N-(4,4,4-trifluorobutan-2-yl)pyrazole-4,5-diamine is CCn1nc(C)c(N)c1NC(C)CC(F)(F)F.
What is the InChIKey of 1-ethyl-3-methyl-5-N-(4,4,4-trifluorobutan-2-yl)pyrazole-4,5-diamine?
The InChIKey is NCYSSOUCYQIOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17F3N4/c1-4-17-9(8(14)7(3)16-17)15-6(2)5-10(11,12)13/h6,15H,4-5,14H2,1-3H3.
What are the key properties of 1-ethyl-3-methyl-5-N-(4,4,4-trifluorobutan-2-yl)pyrazole-4,5-diamine?
1-ethyl-3-methyl-5-N-(4,4,4-trifluorobutan-2-yl)pyrazole-4,5-diamine has a molecular weight of 250.27 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-methyl-5-N-(4,4,4-trifluorobutan-2-yl)pyrazole-4,5-diamine is sourced from PubChem (CID 114129640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).