[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol

C16H17F4N3O — CID 91777533

IUPAC[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
SMILESOCc1cc2n(n1)CCCN(Cc1ccc(C(F)(F)F)c(F)c1)C2
InChIInChI=1S/C16H17F4N3O/c17-15-6-11(2-3-14(15)16(18,19)20)8-22-4-1-5-23-13(9-22)7-12(10-24)21-23/h2-3,6-7,24H,1,4-5,8-10H2
InChIKeyNFYWYGRTLGVVLQ-UHFFFAOYSA-N
MW343.32 g/mol
LogP2.94
Rot. Bonds3

About [5-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol

[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol (PubChem CID 91777533) has the molecular formula C16H17F4N3O and a molecular weight of 343.32 g/mol. Its IUPAC name is [5-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol.

Molecular Properties

Compound Name[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
PubChem CID91777533
Molecular FormulaC16H17F4N3O
Molecular Weight343.32 g/mol
Exact Mass343.13
IUPAC Name[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
SMILESOCc1cc2n(n1)CCCN(Cc1ccc(C(F)(F)F)c(F)c1)C2
InChIInChI=1S/C16H17F4N3O/c17-15-6-11(2-3-14(15)16(18,19)20)8-22-4-1-5-23-13(9-22)7-12(10-24)21-23/h2-3,6-7,24H,1,4-5,8-10H2
InChIKeyNFYWYGRTLGVVLQ-UHFFFAOYSA-N
XLogP2.94
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [5-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [5-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol?
The IUPAC name of [5-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol (CID 91777533) is [5-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol.
What is the SMILES notation for [5-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol?
The canonical SMILES for [5-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol is OCc1cc2n(n1)CCCN(Cc1ccc(C(F)(F)F)c(F)c1)C2.
What is the InChIKey of [5-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol?
The InChIKey is NFYWYGRTLGVVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F4N3O/c17-15-6-11(2-3-14(15)16(18,19)20)8-22-4-1-5-23-13(9-22)7-12(10-24)21-23/h2-3,6-7,24H,1,4-5,8-10H2.
What are the key properties of [5-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol?
[5-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol has a molecular weight of 343.32 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[3-fluoro-4-(trifluoromethyl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol is sourced from PubChem (CID 91777533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).