8-chloro-3-methyl-2-(oxan-2-yl)-5-(oxiran-2-ylmethyl)pyrazolo[4,3-c]quinolin-4-one

C19H20ClN3O3 — CID 86601428

IUPAC8-chloro-3-methyl-2-(oxan-2-yl)-5-(oxiran-2-ylmethyl)pyrazolo[4,3-c]quinolin-4-one
SMILESCc1c2c(=O)n(CC3CO3)c3ccc(Cl)cc3c2nn1C1CCCCO1
InChIInChI=1S/C19H20ClN3O3/c1-11-17-18(21-23(11)16-4-2-3-7-25-16)14-8-12(20)5-6-15(14)22(19(17)24)9-13-10-26-13/h5-6,8,13,16H,2-4,7,9-10H2,1H3
InChIKeyMVGQHHSHVPKEKW-UHFFFAOYSA-N
MW373.84 g/mol
LogP3.41
Rot. Bonds3

About 8-chloro-3-methyl-2-(oxan-2-yl)-5-(oxiran-2-ylmethyl)pyrazolo[4,3-c]quinolin-4-one

8-chloro-3-methyl-2-(oxan-2-yl)-5-(oxiran-2-ylmethyl)pyrazolo[4,3-c]quinolin-4-one (PubChem CID 86601428) has the molecular formula C19H20ClN3O3 and a molecular weight of 373.84 g/mol. Its IUPAC name is 8-chloro-3-methyl-2-(oxan-2-yl)-5-(oxiran-2-ylmethyl)pyrazolo[4,3-c]quinolin-4-one.

Molecular Properties

Compound Name8-chloro-3-methyl-2-(oxan-2-yl)-5-(oxiran-2-ylmethyl)pyrazolo[4,3-c]quinolin-4-one
PubChem CID86601428
Molecular FormulaC19H20ClN3O3
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC Name8-chloro-3-methyl-2-(oxan-2-yl)-5-(oxiran-2-ylmethyl)pyrazolo[4,3-c]quinolin-4-one
SMILESCc1c2c(=O)n(CC3CO3)c3ccc(Cl)cc3c2nn1C1CCCCO1
InChIInChI=1S/C19H20ClN3O3/c1-11-17-18(21-23(11)16-4-2-3-7-25-16)14-8-12(20)5-6-15(14)22(19(17)24)9-13-10-26-13/h5-6,8,13,16H,2-4,7,9-10H2,1H3
InChIKeyMVGQHHSHVPKEKW-UHFFFAOYSA-N
XLogP3.41
TPSA61.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-methyl-2-(oxan-2-yl)-5-(oxiran-2-ylmethyl)pyrazolo[4,3-c]quinolin-4-one?
The IUPAC name of 8-chloro-3-methyl-2-(oxan-2-yl)-5-(oxiran-2-ylmethyl)pyrazolo[4,3-c]quinolin-4-one (CID 86601428) is 8-chloro-3-methyl-2-(oxan-2-yl)-5-(oxiran-2-ylmethyl)pyrazolo[4,3-c]quinolin-4-one.
What is the SMILES notation for 8-chloro-3-methyl-2-(oxan-2-yl)-5-(oxiran-2-ylmethyl)pyrazolo[4,3-c]quinolin-4-one?
The canonical SMILES for 8-chloro-3-methyl-2-(oxan-2-yl)-5-(oxiran-2-ylmethyl)pyrazolo[4,3-c]quinolin-4-one is Cc1c2c(=O)n(CC3CO3)c3ccc(Cl)cc3c2nn1C1CCCCO1.
What is the InChIKey of 8-chloro-3-methyl-2-(oxan-2-yl)-5-(oxiran-2-ylmethyl)pyrazolo[4,3-c]quinolin-4-one?
The InChIKey is MVGQHHSHVPKEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3/c1-11-17-18(21-23(11)16-4-2-3-7-25-16)14-8-12(20)5-6-15(14)22(19(17)24)9-13-10-26-13/h5-6,8,13,16H,2-4,7,9-10H2,1H3.
What are the key properties of 8-chloro-3-methyl-2-(oxan-2-yl)-5-(oxiran-2-ylmethyl)pyrazolo[4,3-c]quinolin-4-one?
8-chloro-3-methyl-2-(oxan-2-yl)-5-(oxiran-2-ylmethyl)pyrazolo[4,3-c]quinolin-4-one has a molecular weight of 373.84 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-methyl-2-(oxan-2-yl)-5-(oxiran-2-ylmethyl)pyrazolo[4,3-c]quinolin-4-one is sourced from PubChem (CID 86601428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).