1-[5-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethanol

C17H21ClFN3O — CID 91760668

IUPAC1-[5-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethanol
SMILESCc1ccc(Cl)c(CN2CCCn3nc(C(C)O)cc3C2)c1F
InChIInChI=1S/C17H21ClFN3O/c1-11-4-5-15(18)14(17(11)19)10-21-6-3-7-22-13(9-21)8-16(20-22)12(2)23/h4-5,8,12,23H,3,6-7,9-10H2,1-2H3
InChIKeyGSYXHVZRTHWOTO-UHFFFAOYSA-N
MW337.83 g/mol
LogP3.44
Rot. Bonds3

About 1-[5-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethanol

1-[5-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethanol (PubChem CID 91760668) has the molecular formula C17H21ClFN3O and a molecular weight of 337.83 g/mol. Its IUPAC name is 1-[5-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethanol.

Molecular Properties

Compound Name1-[5-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethanol
PubChem CID91760668
Molecular FormulaC17H21ClFN3O
Molecular Weight337.83 g/mol
Exact Mass337.14
IUPAC Name1-[5-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethanol
SMILESCc1ccc(Cl)c(CN2CCCn3nc(C(C)O)cc3C2)c1F
InChIInChI=1S/C17H21ClFN3O/c1-11-4-5-15(18)14(17(11)19)10-21-6-3-7-22-13(9-21)8-16(20-22)12(2)23/h4-5,8,12,23H,3,6-7,9-10H2,1-2H3
InChIKeyGSYXHVZRTHWOTO-UHFFFAOYSA-N
XLogP3.44
TPSA41.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethanol?
The IUPAC name of 1-[5-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethanol (CID 91760668) is 1-[5-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethanol.
What is the SMILES notation for 1-[5-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethanol?
The canonical SMILES for 1-[5-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethanol is Cc1ccc(Cl)c(CN2CCCn3nc(C(C)O)cc3C2)c1F.
What is the InChIKey of 1-[5-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethanol?
The InChIKey is GSYXHVZRTHWOTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClFN3O/c1-11-4-5-15(18)14(17(11)19)10-21-6-3-7-22-13(9-21)8-16(20-22)12(2)23/h4-5,8,12,23H,3,6-7,9-10H2,1-2H3.
What are the key properties of 1-[5-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethanol?
1-[5-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethanol has a molecular weight of 337.83 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(6-chloro-2-fluoro-3-methylphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethanol is sourced from PubChem (CID 91760668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).