2-(4-chlorophenyl)-6-methyl-7-[4-(1-oxa-8-azaspiro[4.5]dec-3-en-3-yl)phenyl]-1H-pyrazolo[4,3-c]pyridin-3-one

C27H25ClN4O2 — CID 18330015

IUPAC2-(4-chlorophenyl)-6-methyl-7-[4-(1-oxa-8-azaspiro[4.5]dec-3-en-3-yl)phenyl]-1H-pyrazolo[4,3-c]pyridin-3-one
SMILESCc1ncc2c(=O)n(-c3ccc(Cl)cc3)[nH]c2c1-c1ccc(C2=CC3(CCNCC3)OC2)cc1
InChIInChI=1S/C27H25ClN4O2/c1-17-24(25-23(15-30-17)26(33)32(31-25)22-8-6-21(28)7-9-22)19-4-2-18(3-5-19)20-14-27(34-16-20)10-12-29-13-11-27/h2-9,14-15,29,31H,10-13,16H2,1H3
InChIKeyBOFBRXBJRCLKAC-UHFFFAOYSA-N
MW472.98 g/mol
LogP4.88
Rot. Bonds3

About 2-(4-chlorophenyl)-6-methyl-7-[4-(1-oxa-8-azaspiro[4.5]dec-3-en-3-yl)phenyl]-1H-pyrazolo[4,3-c]pyridin-3-one

2-(4-chlorophenyl)-6-methyl-7-[4-(1-oxa-8-azaspiro[4.5]dec-3-en-3-yl)phenyl]-1H-pyrazolo[4,3-c]pyridin-3-one (PubChem CID 18330015) has the molecular formula C27H25ClN4O2 and a molecular weight of 472.98 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-methyl-7-[4-(1-oxa-8-azaspiro[4.5]dec-3-en-3-yl)phenyl]-1H-pyrazolo[4,3-c]pyridin-3-one.

Molecular Properties

Compound Name2-(4-chlorophenyl)-6-methyl-7-[4-(1-oxa-8-azaspiro[4.5]dec-3-en-3-yl)phenyl]-1H-pyrazolo[4,3-c]pyridin-3-one
PubChem CID18330015
Molecular FormulaC27H25ClN4O2
Molecular Weight472.98 g/mol
Exact Mass472.17
IUPAC Name2-(4-chlorophenyl)-6-methyl-7-[4-(1-oxa-8-azaspiro[4.5]dec-3-en-3-yl)phenyl]-1H-pyrazolo[4,3-c]pyridin-3-one
SMILESCc1ncc2c(=O)n(-c3ccc(Cl)cc3)[nH]c2c1-c1ccc(C2=CC3(CCNCC3)OC2)cc1
InChIInChI=1S/C27H25ClN4O2/c1-17-24(25-23(15-30-17)26(33)32(31-25)22-8-6-21(28)7-9-22)19-4-2-18(3-5-19)20-14-27(34-16-20)10-12-29-13-11-27/h2-9,14-15,29,31H,10-13,16H2,1H3
InChIKeyBOFBRXBJRCLKAC-UHFFFAOYSA-N
XLogP4.88
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.98
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6-methyl-7-[4-(1-oxa-8-azaspiro[4.5]dec-3-en-3-yl)phenyl]-1H-pyrazolo[4,3-c]pyridin-3-one?
The IUPAC name of 2-(4-chlorophenyl)-6-methyl-7-[4-(1-oxa-8-azaspiro[4.5]dec-3-en-3-yl)phenyl]-1H-pyrazolo[4,3-c]pyridin-3-one (CID 18330015) is 2-(4-chlorophenyl)-6-methyl-7-[4-(1-oxa-8-azaspiro[4.5]dec-3-en-3-yl)phenyl]-1H-pyrazolo[4,3-c]pyridin-3-one.
What is the SMILES notation for 2-(4-chlorophenyl)-6-methyl-7-[4-(1-oxa-8-azaspiro[4.5]dec-3-en-3-yl)phenyl]-1H-pyrazolo[4,3-c]pyridin-3-one?
The canonical SMILES for 2-(4-chlorophenyl)-6-methyl-7-[4-(1-oxa-8-azaspiro[4.5]dec-3-en-3-yl)phenyl]-1H-pyrazolo[4,3-c]pyridin-3-one is Cc1ncc2c(=O)n(-c3ccc(Cl)cc3)[nH]c2c1-c1ccc(C2=CC3(CCNCC3)OC2)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-6-methyl-7-[4-(1-oxa-8-azaspiro[4.5]dec-3-en-3-yl)phenyl]-1H-pyrazolo[4,3-c]pyridin-3-one?
The InChIKey is BOFBRXBJRCLKAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O2/c1-17-24(25-23(15-30-17)26(33)32(31-25)22-8-6-21(28)7-9-22)19-4-2-18(3-5-19)20-14-27(34-16-20)10-12-29-13-11-27/h2-9,14-15,29,31H,10-13,16H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-6-methyl-7-[4-(1-oxa-8-azaspiro[4.5]dec-3-en-3-yl)phenyl]-1H-pyrazolo[4,3-c]pyridin-3-one?
2-(4-chlorophenyl)-6-methyl-7-[4-(1-oxa-8-azaspiro[4.5]dec-3-en-3-yl)phenyl]-1H-pyrazolo[4,3-c]pyridin-3-one has a molecular weight of 472.98 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-6-methyl-7-[4-(1-oxa-8-azaspiro[4.5]dec-3-en-3-yl)phenyl]-1H-pyrazolo[4,3-c]pyridin-3-one is sourced from PubChem (CID 18330015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).