1-[5-(2,2-diphenylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol

C23H27N3O2 — CID 90653195

IUPAC1-[5-(2,2-diphenylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
SMILESOCC(O)c1cc2n(n1)CCCN(CC(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C23H27N3O2/c27-17-23(28)22-14-20-15-25(12-7-13-26(20)24-22)16-21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,14,21,23,27-28H,7,12-13,15-17H2
InChIKeyKCKICXQLMRHMDZ-UHFFFAOYSA-N
MW377.49 g/mol
LogP2.95
Rot. Bonds6

About 1-[5-(2,2-diphenylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol

1-[5-(2,2-diphenylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol (PubChem CID 90653195) has the molecular formula C23H27N3O2 and a molecular weight of 377.49 g/mol. Its IUPAC name is 1-[5-(2,2-diphenylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[5-(2,2-diphenylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
PubChem CID90653195
Molecular FormulaC23H27N3O2
Molecular Weight377.49 g/mol
Exact Mass377.21
IUPAC Name1-[5-(2,2-diphenylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
SMILESOCC(O)c1cc2n(n1)CCCN(CC(c1ccccc1)c1ccccc1)C2
InChIInChI=1S/C23H27N3O2/c27-17-23(28)22-14-20-15-25(12-7-13-26(20)24-22)16-21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,14,21,23,27-28H,7,12-13,15-17H2
InChIKeyKCKICXQLMRHMDZ-UHFFFAOYSA-N
XLogP2.95
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.49
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(E)-1-[2-[(1S)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-3-phenylprop-2-en-1-one
CID 99974056
phenyl-[5-[(E)-3-phenylprop-2-enyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]methanol
CID 90650546
1-[5-[[4-(furan-2-yl)phenyl]methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 90648291
(1R)-1-[5-[3-(tetrazol-1-yl)propyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 99974181
(R)-[5-[(5-chlorothiophen-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-phenylmethanol
CID 99978014
1-[5-[[5-(piperidin-1-ylmethyl)thiophen-2-yl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethane-1,2-diol
CID 90648602
1-[5-[2-(1,3-thiazol-4-yl)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 91795721
2-[2-[(1R)-1,2-dihydroxyethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-N-(thiophen-2-ylmethyl)acetamide
CID 99973944
(1S)-1-[5-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 99972274
1-[5-[[4-(N-methylanilino)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]ethane-1,2-diol
CID 90648479
(E)-1-[2-(1,2-dihydroxyethyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-3-phenylprop-2-en-1-one
CID 91794202
(1S)-1-[5-[(7-chloro-3-methyl-1H-indol-2-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol
CID 99996909

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,2-diphenylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
The IUPAC name of 1-[5-(2,2-diphenylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol (CID 90653195) is 1-[5-(2,2-diphenylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol.
What is the SMILES notation for 1-[5-(2,2-diphenylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
The canonical SMILES for 1-[5-(2,2-diphenylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol is OCC(O)c1cc2n(n1)CCCN(CC(c1ccccc1)c1ccccc1)C2.
What is the InChIKey of 1-[5-(2,2-diphenylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
The InChIKey is KCKICXQLMRHMDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O2/c27-17-23(28)22-14-20-15-25(12-7-13-26(20)24-22)16-21(18-8-3-1-4-9-18)19-10-5-2-6-11-19/h1-6,8-11,14,21,23,27-28H,7,12-13,15-17H2.
What are the key properties of 1-[5-(2,2-diphenylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol?
1-[5-(2,2-diphenylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol has a molecular weight of 377.49 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,2-diphenylethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]ethane-1,2-diol is sourced from PubChem (CID 90653195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).