1,3-dimethyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine

C9H15F3N4O — CID 63828161

IUPAC1,3-dimethyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine
SMILESCc1nn(C)c(NCCOCC(F)(F)F)c1N
InChIInChI=1S/C9H15F3N4O/c1-6-7(13)8(16(2)15-6)14-3-4-17-5-9(10,11)12/h14H,3-5,13H2,1-2H3
InChIKeyHJAGAOBDJWMDSV-UHFFFAOYSA-N
MW252.24 g/mol
LogP1.30
Rot. Bonds5

About 1,3-dimethyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine

1,3-dimethyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine (PubChem CID 63828161) has the molecular formula C9H15F3N4O and a molecular weight of 252.24 g/mol. Its IUPAC name is 1,3-dimethyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine.

Molecular Properties

Compound Name1,3-dimethyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine
PubChem CID63828161
Molecular FormulaC9H15F3N4O
Molecular Weight252.24 g/mol
Exact Mass252.12
IUPAC Name1,3-dimethyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine
SMILESCc1nn(C)c(NCCOCC(F)(F)F)c1N
InChIInChI=1S/C9H15F3N4O/c1-6-7(13)8(16(2)15-6)14-3-4-17-5-9(10,11)12/h14H,3-5,13H2,1-2H3
InChIKeyHJAGAOBDJWMDSV-UHFFFAOYSA-N
XLogP1.30
TPSA65.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 1,3-dimethyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine?
The IUPAC name of 1,3-dimethyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine (CID 63828161) is 1,3-dimethyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine.
What is the SMILES notation for 1,3-dimethyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine?
The canonical SMILES for 1,3-dimethyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine is Cc1nn(C)c(NCCOCC(F)(F)F)c1N.
What is the InChIKey of 1,3-dimethyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine?
The InChIKey is HJAGAOBDJWMDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15F3N4O/c1-6-7(13)8(16(2)15-6)14-3-4-17-5-9(10,11)12/h14H,3-5,13H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine?
1,3-dimethyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine has a molecular weight of 252.24 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-N-[2-(2,2,2-trifluoroethoxy)ethyl]pyrazole-4,5-diamine is sourced from PubChem (CID 63828161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).