3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methylsulfanylphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one

C27H32N4O3S — CID 71624751

IUPAC3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methylsulfanylphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
SMILESCOc1ccc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)cc1-c1ccccc1SC
InChIInChI=1S/C27H32N4O3S/c1-27(2,3)25-23-24(31(30-25)13-8-14-32)26(33)28-16-20(29-23)17-11-12-21(34-4)19(15-17)18-9-6-7-10-22(18)35-5/h6-7,9-12,15,32H,8,13-14,16H2,1-5H3,(H,28,33)
InChIKeyPZIXUYUSXHTDMQ-UHFFFAOYSA-N
MW492.65 g/mol
LogP4.82
Rot. Bonds7

About 3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methylsulfanylphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one

3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methylsulfanylphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (PubChem CID 71624751) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is 3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methylsulfanylphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one.

Molecular Properties

Compound Name3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methylsulfanylphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
PubChem CID71624751
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC Name3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methylsulfanylphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
SMILESCOc1ccc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)cc1-c1ccccc1SC
InChIInChI=1S/C27H32N4O3S/c1-27(2,3)25-23-24(31(30-25)13-8-14-32)26(33)28-16-20(29-23)17-11-12-21(34-4)19(15-17)18-9-6-7-10-22(18)35-5/h6-7,9-12,15,32H,8,13-14,16H2,1-5H3,(H,28,33)
InChIKeyPZIXUYUSXHTDMQ-UHFFFAOYSA-N
XLogP4.82
TPSA88.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methylsulfanylphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The IUPAC name of 3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methylsulfanylphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (CID 71624751) is 3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methylsulfanylphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one.
What is the SMILES notation for 3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methylsulfanylphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The canonical SMILES for 3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methylsulfanylphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one is COc1ccc(C2=Nc3c(C(C)(C)C)nn(CCCO)c3C(=O)NC2)cc1-c1ccccc1SC.
What is the InChIKey of 3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methylsulfanylphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The InChIKey is PZIXUYUSXHTDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-27(2,3)25-23-24(31(30-25)13-8-14-32)26(33)28-16-20(29-23)17-11-12-21(34-4)19(15-17)18-9-6-7-10-22(18)35-5/h6-7,9-12,15,32H,8,13-14,16H2,1-5H3,(H,28,33).
What are the key properties of 3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methylsulfanylphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methylsulfanylphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one has a molecular weight of 492.65 g/mol, XLogP of 4.82, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(2-methylsulfanylphenyl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one is sourced from PubChem (CID 71624751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).