[1-[[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]methanol

C15H16F3N3O — CID 67026034

IUPAC[1-[[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]methanol
SMILESN[C@H]1Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2C1
InChIInChI=1S/C15H16F3N3O/c16-15(17,18)14-12(8-22)7-21(20-14)6-9-1-2-10-4-13(19)5-11(10)3-9/h1-3,7,13,22H,4-6,8,19H2/t13-/m0/s1
InChIKeyRNDZRGUXHYJDFC-ZDUSSCGKSA-N
MW311.31 g/mol
LogP1.87
Rot. Bonds3

About [1-[[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]methanol

[1-[[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]methanol (PubChem CID 67026034) has the molecular formula C15H16F3N3O and a molecular weight of 311.31 g/mol. Its IUPAC name is [1-[[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]methanol.

Molecular Properties

Compound Name[1-[[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]methanol
PubChem CID67026034
Molecular FormulaC15H16F3N3O
Molecular Weight311.31 g/mol
Exact Mass311.12
IUPAC Name[1-[[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]methanol
SMILESN[C@H]1Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2C1
InChIInChI=1S/C15H16F3N3O/c16-15(17,18)14-12(8-22)7-21(20-14)6-9-1-2-10-4-13(19)5-11(10)3-9/h1-3,7,13,22H,4-6,8,19H2/t13-/m0/s1
InChIKeyRNDZRGUXHYJDFC-ZDUSSCGKSA-N
XLogP1.87
TPSA64.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.31
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-[[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]methanol?
The IUPAC name of [1-[[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]methanol (CID 67026034) is [1-[[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]methanol.
What is the SMILES notation for [1-[[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]methanol?
The canonical SMILES for [1-[[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]methanol is N[C@H]1Cc2ccc(Cn3cc(CO)c(C(F)(F)F)n3)cc2C1.
What is the InChIKey of [1-[[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]methanol?
The InChIKey is RNDZRGUXHYJDFC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16F3N3O/c16-15(17,18)14-12(8-22)7-21(20-14)6-9-1-2-10-4-13(19)5-11(10)3-9/h1-3,7,13,22H,4-6,8,19H2/t13-/m0/s1.
What are the key properties of [1-[[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]methanol?
[1-[[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]methanol has a molecular weight of 311.31 g/mol, XLogP of 1.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2S)-2-amino-2,3-dihydro-1H-inden-5-yl]methyl]-3-(trifluoromethyl)pyrazol-4-yl]methanol is sourced from PubChem (CID 67026034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).