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

C23H28N6O3 — CID 71624994

IUPAC3-tert-butyl-1-(2-hydroxyethyl)-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(CCO)c3C(=O)NC2)cc1-c1cnn(C)c1
InChIInChI=1S/C23H28N6O3/c1-23(2,3)21-19-20(29(27-21)8-9-30)22(31)24-12-17(26-19)14-6-7-18(32-5)16(10-14)15-11-25-28(4)13-15/h6-7,10-11,13,30H,8-9,12H2,1-5H3,(H,24,31)
InChIKeyWNDGHBGOWDZMFV-UHFFFAOYSA-N
MW436.52 g/mol
LogP2.45
Rot. Bonds5

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

3-tert-butyl-1-(2-hydroxyethyl)-5-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (PubChem CID 71624994) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 3-tert-butyl-1-(2-hydroxyethyl)-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-(2-hydroxyethyl)-5-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one
PubChem CID71624994
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name3-tert-butyl-1-(2-hydroxyethyl)-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(CCO)c3C(=O)NC2)cc1-c1cnn(C)c1
InChIInChI=1S/C23H28N6O3/c1-23(2,3)21-19-20(29(27-21)8-9-30)22(31)24-12-17(26-19)14-6-7-18(32-5)16(10-14)15-11-25-28(4)13-15/h6-7,10-11,13,30H,8-9,12H2,1-5H3,(H,24,31)
InChIKeyWNDGHBGOWDZMFV-UHFFFAOYSA-N
XLogP2.45
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.45
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-(2-hydroxyethyl)-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-(2-hydroxyethyl)-5-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one (CID 71624994) is 3-tert-butyl-1-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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-(2-hydroxyethyl)-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(CCO)c3C(=O)NC2)cc1-c1cnn(C)c1.
What is the InChIKey of 3-tert-butyl-1-(2-hydroxyethyl)-5-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
The InChIKey is WNDGHBGOWDZMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-23(2,3)21-19-20(29(27-21)8-9-30)22(31)24-12-17(26-19)14-6-7-18(32-5)16(10-14)15-11-25-28(4)13-15/h6-7,10-11,13,30H,8-9,12H2,1-5H3,(H,24,31).
What are the key properties of 3-tert-butyl-1-(2-hydroxyethyl)-5-[4-methoxy-3-(1-methylpyrazol-4-yl)phenyl]-6,7-dihydropyrazolo[4,5-e][1,4]diazepin-8-one?
3-tert-butyl-1-(2-hydroxyethyl)-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 436.52 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2-hydroxyethyl)-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 71624994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).