[5-[(2-phenylmethoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol

C22H25N3O2 — CID 90651735

IUPAC[5-[(2-phenylmethoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
SMILESOCc1cc2n(n1)CCCN(Cc1ccccc1OCc1ccccc1)C2
InChIInChI=1S/C22H25N3O2/c26-16-20-13-21-15-24(11-6-12-25(21)23-20)14-19-9-4-5-10-22(19)27-17-18-7-2-1-3-8-18/h1-5,7-10,13,26H,6,11-12,14-17H2
InChIKeyKTAFWYUCEZYCHA-UHFFFAOYSA-N
MW363.46 g/mol
LogP3.36
Rot. Bonds6

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

[5-[(2-phenylmethoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol (PubChem CID 90651735) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is [5-[(2-phenylmethoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol.

Molecular Properties

Compound Name[5-[(2-phenylmethoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
PubChem CID90651735
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name[5-[(2-phenylmethoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
SMILESOCc1cc2n(n1)CCCN(Cc1ccccc1OCc1ccccc1)C2
InChIInChI=1S/C22H25N3O2/c26-16-20-13-21-15-24(11-6-12-25(21)23-20)14-19-9-4-5-10-22(19)27-17-18-7-2-1-3-8-18/h1-5,7-10,13,26H,6,11-12,14-17H2
InChIKeyKTAFWYUCEZYCHA-UHFFFAOYSA-N
XLogP3.36
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-[(2-phenylmethoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol?
The IUPAC name of [5-[(2-phenylmethoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol (CID 90651735) is [5-[(2-phenylmethoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol.
What is the SMILES notation for [5-[(2-phenylmethoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol?
The canonical SMILES for [5-[(2-phenylmethoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol is OCc1cc2n(n1)CCCN(Cc1ccccc1OCc1ccccc1)C2.
What is the InChIKey of [5-[(2-phenylmethoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol?
The InChIKey is KTAFWYUCEZYCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O2/c26-16-20-13-21-15-24(11-6-12-25(21)23-20)14-19-9-4-5-10-22(19)27-17-18-7-2-1-3-8-18/h1-5,7-10,13,26H,6,11-12,14-17H2.
What are the key properties of [5-[(2-phenylmethoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol?
[5-[(2-phenylmethoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol has a molecular weight of 363.46 g/mol, XLogP of 3.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(2-phenylmethoxyphenyl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol is sourced from PubChem (CID 90651735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).