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

C24H30N6O3 — CID 71624872

IUPAC3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(1-methylpyrazol-4-yl)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-c1cnn(C)c1
InChIInChI=1S/C24H30N6O3/c1-24(2,3)22-20-21(30(28-22)9-6-10-31)23(32)25-13-18(27-20)15-7-8-19(33-5)17(11-15)16-12-26-29(4)14-16/h7-8,11-12,14,31H,6,9-10,13H2,1-5H3,(H,25,32)
InChIKeySLYYYHBWJYLEDC-UHFFFAOYSA-N
MW450.54 g/mol
LogP2.84
Rot. Bonds6

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

3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (PubChem CID 71624872) has the molecular formula C24H30N6O3 and a molecular weight of 450.54 g/mol. Its IUPAC name is 3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(1-methylpyrazol-4-yl)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-(1-methylpyrazol-4-yl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
PubChem CID71624872
Molecular FormulaC24H30N6O3
Molecular Weight450.54 g/mol
Exact Mass450.24
IUPAC Name3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(1-methylpyrazol-4-yl)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-c1cnn(C)c1
InChIInChI=1S/C24H30N6O3/c1-24(2,3)22-20-21(30(28-22)9-6-10-31)23(32)25-13-18(27-20)15-7-8-19(33-5)17(11-15)16-12-26-29(4)14-16/h7-8,11-12,14,31H,6,9-10,13H2,1-5H3,(H,25,32)
InChIKeySLYYYHBWJYLEDC-UHFFFAOYSA-N
XLogP2.84
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(1-methylpyrazol-4-yl)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-(1-methylpyrazol-4-yl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (CID 71624872) is 3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(1-methylpyrazol-4-yl)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-(1-methylpyrazol-4-yl)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-(1-methylpyrazol-4-yl)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-c1cnn(C)c1.
What is the InChIKey of 3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The InChIKey is SLYYYHBWJYLEDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O3/c1-24(2,3)22-20-21(30(28-22)9-6-10-31)23(32)25-13-18(27-20)15-7-8-19(33-5)17(11-15)16-12-26-29(4)14-16/h7-8,11-12,14,31H,6,9-10,13H2,1-5H3,(H,25,32).
What are the key properties of 3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one has a molecular weight of 450.54 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(3-hydroxypropyl)-5-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one is sourced from PubChem (CID 71624872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).