4-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4,5-diamine

C5H7F3N4 — CID 114988924

IUPAC4-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4,5-diamine
SMILESNc1[nH]ncc1NCC(F)(F)F
InChIInChI=1S/C5H7F3N4/c6-5(7,8)2-10-3-1-11-12-4(3)9/h1,10H,2H2,(H3,9,11,12)
InChIKeyNRFWXCWIHQOKJK-UHFFFAOYSA-N
MW180.13 g/mol
LogP0.97
Rot. Bonds2

About 4-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4,5-diamine

4-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4,5-diamine (PubChem CID 114988924) has the molecular formula C5H7F3N4 and a molecular weight of 180.13 g/mol. Its IUPAC name is 4-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4,5-diamine.

Molecular Properties

Compound Name4-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4,5-diamine
PubChem CID114988924
Molecular FormulaC5H7F3N4
Molecular Weight180.13 g/mol
Exact Mass180.06
IUPAC Name4-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4,5-diamine
SMILESNc1[nH]ncc1NCC(F)(F)F
InChIInChI=1S/C5H7F3N4/c6-5(7,8)2-10-3-1-11-12-4(3)9/h1,10H,2H2,(H3,9,11,12)
InChIKeyNRFWXCWIHQOKJK-UHFFFAOYSA-N
XLogP0.97
TPSA66.73 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.13
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4,5-diamine?
The IUPAC name of 4-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4,5-diamine (CID 114988924) is 4-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4,5-diamine.
What is the SMILES notation for 4-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4,5-diamine?
The canonical SMILES for 4-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4,5-diamine is Nc1[nH]ncc1NCC(F)(F)F.
What is the InChIKey of 4-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4,5-diamine?
The InChIKey is NRFWXCWIHQOKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7F3N4/c6-5(7,8)2-10-3-1-11-12-4(3)9/h1,10H,2H2,(H3,9,11,12).
What are the key properties of 4-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4,5-diamine?
4-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4,5-diamine has a molecular weight of 180.13 g/mol, XLogP of 0.97, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,2,2-trifluoroethyl)-1H-pyrazole-4,5-diamine is sourced from PubChem (CID 114988924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).