(4-hydroxyazepan-1-yl)-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone

C15H20F3N3O2 — CID 138043039

IUPAC(4-hydroxyazepan-1-yl)-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone
SMILESO=C(C1CCc2[nH]nc(C(F)(F)F)c2C1)N1CCCC(O)CC1
InChIInChI=1S/C15H20F3N3O2/c16-15(17,18)13-11-8-9(3-4-12(11)19-20-13)14(23)21-6-1-2-10(22)5-7-21/h9-10,22H,1-8H2,(H,19,20)
InChIKeyZTNLAQFUTPKPQV-UHFFFAOYSA-N
MW331.34 g/mol
LogP1.91
Rot. Bonds1

About (4-hydroxyazepan-1-yl)-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone

(4-hydroxyazepan-1-yl)-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone (PubChem CID 138043039) has the molecular formula C15H20F3N3O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is (4-hydroxyazepan-1-yl)-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone.

Molecular Properties

Compound Name(4-hydroxyazepan-1-yl)-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone
PubChem CID138043039
Molecular FormulaC15H20F3N3O2
Molecular Weight331.34 g/mol
Exact Mass331.15
IUPAC Name(4-hydroxyazepan-1-yl)-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone
SMILESO=C(C1CCc2[nH]nc(C(F)(F)F)c2C1)N1CCCC(O)CC1
InChIInChI=1S/C15H20F3N3O2/c16-15(17,18)13-11-8-9(3-4-12(11)19-20-13)14(23)21-6-1-2-10(22)5-7-21/h9-10,22H,1-8H2,(H,19,20)
InChIKeyZTNLAQFUTPKPQV-UHFFFAOYSA-N
XLogP1.91
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-hydroxyazepan-1-yl)-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone?
The IUPAC name of (4-hydroxyazepan-1-yl)-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone (CID 138043039) is (4-hydroxyazepan-1-yl)-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone.
What is the SMILES notation for (4-hydroxyazepan-1-yl)-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone?
The canonical SMILES for (4-hydroxyazepan-1-yl)-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone is O=C(C1CCc2[nH]nc(C(F)(F)F)c2C1)N1CCCC(O)CC1.
What is the InChIKey of (4-hydroxyazepan-1-yl)-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone?
The InChIKey is ZTNLAQFUTPKPQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F3N3O2/c16-15(17,18)13-11-8-9(3-4-12(11)19-20-13)14(23)21-6-1-2-10(22)5-7-21/h9-10,22H,1-8H2,(H,19,20).
What are the key properties of (4-hydroxyazepan-1-yl)-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone?
(4-hydroxyazepan-1-yl)-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone has a molecular weight of 331.34 g/mol, XLogP of 1.91, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hydroxyazepan-1-yl)-[3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazol-5-yl]methanone is sourced from PubChem (CID 138043039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).