5-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoropropyl)cyclohexa-1,5-dien-1-amine

C13H16F3N3 — CID 141350908

IUPAC5-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoropropyl)cyclohexa-1,5-dien-1-amine
SMILESCn1nccc1C1=CC(NCCC(F)(F)F)=CCC1
InChIInChI=1S/C13H16F3N3/c1-19-12(5-7-18-19)10-3-2-4-11(9-10)17-8-6-13(14,15)16/h4-5,7,9,17H,2-3,6,8H2,1H3
InChIKeyQGXQBOIUNBWWJJ-UHFFFAOYSA-N
MW271.29 g/mol
LogP3.02
Rot. Bonds4

About 5-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoropropyl)cyclohexa-1,5-dien-1-amine

5-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoropropyl)cyclohexa-1,5-dien-1-amine (PubChem CID 141350908) has the molecular formula C13H16F3N3 and a molecular weight of 271.29 g/mol. Its IUPAC name is 5-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoropropyl)cyclohexa-1,5-dien-1-amine.

Molecular Properties

Compound Name5-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoropropyl)cyclohexa-1,5-dien-1-amine
PubChem CID141350908
Molecular FormulaC13H16F3N3
Molecular Weight271.29 g/mol
Exact Mass271.13
IUPAC Name5-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoropropyl)cyclohexa-1,5-dien-1-amine
SMILESCn1nccc1C1=CC(NCCC(F)(F)F)=CCC1
InChIInChI=1S/C13H16F3N3/c1-19-12(5-7-18-19)10-3-2-4-11(9-10)17-8-6-13(14,15)16/h4-5,7,9,17H,2-3,6,8H2,1H3
InChIKeyQGXQBOIUNBWWJJ-UHFFFAOYSA-N
XLogP3.02
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.29
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoropropyl)cyclohexa-1,5-dien-1-amine?
The IUPAC name of 5-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoropropyl)cyclohexa-1,5-dien-1-amine (CID 141350908) is 5-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoropropyl)cyclohexa-1,5-dien-1-amine.
What is the SMILES notation for 5-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoropropyl)cyclohexa-1,5-dien-1-amine?
The canonical SMILES for 5-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoropropyl)cyclohexa-1,5-dien-1-amine is Cn1nccc1C1=CC(NCCC(F)(F)F)=CCC1.
What is the InChIKey of 5-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoropropyl)cyclohexa-1,5-dien-1-amine?
The InChIKey is QGXQBOIUNBWWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F3N3/c1-19-12(5-7-18-19)10-3-2-4-11(9-10)17-8-6-13(14,15)16/h4-5,7,9,17H,2-3,6,8H2,1H3.
What are the key properties of 5-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoropropyl)cyclohexa-1,5-dien-1-amine?
5-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoropropyl)cyclohexa-1,5-dien-1-amine has a molecular weight of 271.29 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-methylpyrazol-3-yl)-N-(3,3,3-trifluoropropyl)cyclohexa-1,5-dien-1-amine is sourced from PubChem (CID 141350908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).