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

C11H19F3N4 — CID 114129636

IUPAC3-methyl-1-propyl-5-N-(4,4,4-trifluorobutan-2-yl)pyrazole-4,5-diamine
SMILESCCCn1nc(C)c(N)c1NC(C)CC(F)(F)F
InChIInChI=1S/C11H19F3N4/c1-4-5-18-10(9(15)8(3)17-18)16-7(2)6-11(12,13)14/h7,16H,4-6,15H2,1-3H3
InChIKeyGIGJNDVUGLFVJP-UHFFFAOYSA-N
MW264.29 g/mol
LogP2.94
Rot. Bonds5

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

3-methyl-1-propyl-5-N-(4,4,4-trifluorobutan-2-yl)pyrazole-4,5-diamine (PubChem CID 114129636) has the molecular formula C11H19F3N4 and a molecular weight of 264.29 g/mol. Its IUPAC name is 3-methyl-1-propyl-5-N-(4,4,4-trifluorobutan-2-yl)pyrazole-4,5-diamine.

Molecular Properties

Compound Name3-methyl-1-propyl-5-N-(4,4,4-trifluorobutan-2-yl)pyrazole-4,5-diamine
PubChem CID114129636
Molecular FormulaC11H19F3N4
Molecular Weight264.29 g/mol
Exact Mass264.16
IUPAC Name3-methyl-1-propyl-5-N-(4,4,4-trifluorobutan-2-yl)pyrazole-4,5-diamine
SMILESCCCn1nc(C)c(N)c1NC(C)CC(F)(F)F
InChIInChI=1S/C11H19F3N4/c1-4-5-18-10(9(15)8(3)17-18)16-7(2)6-11(12,13)14/h7,16H,4-6,15H2,1-3H3
InChIKeyGIGJNDVUGLFVJP-UHFFFAOYSA-N
XLogP2.94
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.29
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-propyl-5-N-(4,4,4-trifluorobutan-2-yl)pyrazole-4,5-diamine?
The IUPAC name of 3-methyl-1-propyl-5-N-(4,4,4-trifluorobutan-2-yl)pyrazole-4,5-diamine (CID 114129636) is 3-methyl-1-propyl-5-N-(4,4,4-trifluorobutan-2-yl)pyrazole-4,5-diamine.
What is the SMILES notation for 3-methyl-1-propyl-5-N-(4,4,4-trifluorobutan-2-yl)pyrazole-4,5-diamine?
The canonical SMILES for 3-methyl-1-propyl-5-N-(4,4,4-trifluorobutan-2-yl)pyrazole-4,5-diamine is CCCn1nc(C)c(N)c1NC(C)CC(F)(F)F.
What is the InChIKey of 3-methyl-1-propyl-5-N-(4,4,4-trifluorobutan-2-yl)pyrazole-4,5-diamine?
The InChIKey is GIGJNDVUGLFVJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N4/c1-4-5-18-10(9(15)8(3)17-18)16-7(2)6-11(12,13)14/h7,16H,4-6,15H2,1-3H3.
What are the key properties of 3-methyl-1-propyl-5-N-(4,4,4-trifluorobutan-2-yl)pyrazole-4,5-diamine?
3-methyl-1-propyl-5-N-(4,4,4-trifluorobutan-2-yl)pyrazole-4,5-diamine has a molecular weight of 264.29 g/mol, XLogP of 2.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-propyl-5-N-(4,4,4-trifluorobutan-2-yl)pyrazole-4,5-diamine is sourced from PubChem (CID 114129636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).