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

C11H19F3N4 — CID 113326699

IUPAC3-methyl-1-propan-2-yl-5-N-(4,4,4-trifluorobutyl)pyrazole-4,5-diamine
SMILESCc1nn(C(C)C)c(NCCCC(F)(F)F)c1N
InChIInChI=1S/C11H19F3N4/c1-7(2)18-10(9(15)8(3)17-18)16-6-4-5-11(12,13)14/h7,16H,4-6,15H2,1-3H3
InChIKeyKSRGPCFGKUGPLH-UHFFFAOYSA-N
MW264.29 g/mol
LogP3.11
Rot. Bonds5

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

3-methyl-1-propan-2-yl-5-N-(4,4,4-trifluorobutyl)pyrazole-4,5-diamine (PubChem CID 113326699) has the molecular formula C11H19F3N4 and a molecular weight of 264.29 g/mol. Its IUPAC name is 3-methyl-1-propan-2-yl-5-N-(4,4,4-trifluorobutyl)pyrazole-4,5-diamine.

Molecular Properties

Compound Name3-methyl-1-propan-2-yl-5-N-(4,4,4-trifluorobutyl)pyrazole-4,5-diamine
PubChem CID113326699
Molecular FormulaC11H19F3N4
Molecular Weight264.29 g/mol
Exact Mass264.16
IUPAC Name3-methyl-1-propan-2-yl-5-N-(4,4,4-trifluorobutyl)pyrazole-4,5-diamine
SMILESCc1nn(C(C)C)c(NCCCC(F)(F)F)c1N
InChIInChI=1S/C11H19F3N4/c1-7(2)18-10(9(15)8(3)17-18)16-6-4-5-11(12,13)14/h7,16H,4-6,15H2,1-3H3
InChIKeyKSRGPCFGKUGPLH-UHFFFAOYSA-N
XLogP3.11
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 ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-propan-2-yl-5-N-(4,4,4-trifluorobutyl)pyrazole-4,5-diamine?
The IUPAC name of 3-methyl-1-propan-2-yl-5-N-(4,4,4-trifluorobutyl)pyrazole-4,5-diamine (CID 113326699) is 3-methyl-1-propan-2-yl-5-N-(4,4,4-trifluorobutyl)pyrazole-4,5-diamine.
What is the SMILES notation for 3-methyl-1-propan-2-yl-5-N-(4,4,4-trifluorobutyl)pyrazole-4,5-diamine?
The canonical SMILES for 3-methyl-1-propan-2-yl-5-N-(4,4,4-trifluorobutyl)pyrazole-4,5-diamine is Cc1nn(C(C)C)c(NCCCC(F)(F)F)c1N.
What is the InChIKey of 3-methyl-1-propan-2-yl-5-N-(4,4,4-trifluorobutyl)pyrazole-4,5-diamine?
The InChIKey is KSRGPCFGKUGPLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19F3N4/c1-7(2)18-10(9(15)8(3)17-18)16-6-4-5-11(12,13)14/h7,16H,4-6,15H2,1-3H3.
What are the key properties of 3-methyl-1-propan-2-yl-5-N-(4,4,4-trifluorobutyl)pyrazole-4,5-diamine?
3-methyl-1-propan-2-yl-5-N-(4,4,4-trifluorobutyl)pyrazole-4,5-diamine has a molecular weight of 264.29 g/mol, XLogP of 3.11, 5 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-(4,4,4-trifluorobutyl)pyrazole-4,5-diamine is sourced from PubChem (CID 113326699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).