4-chloro-5-(6-methylcyclohexa-1,3-dien-1-yl)-3-phenyl-1-(2-propan-2-yloxyethyl)pyrazolo[3,4-c]pyridazine

C23H25ClN4O — CID 123454349

IUPAC4-chloro-5-(6-methylcyclohexa-1,3-dien-1-yl)-3-phenyl-1-(2-propan-2-yloxyethyl)pyrazolo[3,4-c]pyridazine
SMILESCC(C)OCCn1nc(-c2ccccc2)c2c(Cl)c(C3=CC=CCC3C)nnc21
InChIInChI=1S/C23H25ClN4O/c1-15(2)29-14-13-28-23-19(21(27-28)17-10-5-4-6-11-17)20(24)22(25-26-23)18-12-8-7-9-16(18)3/h4-8,10-12,15-16H,9,13-14H2,1-3H3
InChIKeyACBRGBJYMPMXLR-UHFFFAOYSA-N
MW408.93 g/mol
LogP5.55
Rot. Bonds6

About 4-chloro-5-(6-methylcyclohexa-1,3-dien-1-yl)-3-phenyl-1-(2-propan-2-yloxyethyl)pyrazolo[3,4-c]pyridazine

4-chloro-5-(6-methylcyclohexa-1,3-dien-1-yl)-3-phenyl-1-(2-propan-2-yloxyethyl)pyrazolo[3,4-c]pyridazine (PubChem CID 123454349) has the molecular formula C23H25ClN4O and a molecular weight of 408.93 g/mol. Its IUPAC name is 4-chloro-5-(6-methylcyclohexa-1,3-dien-1-yl)-3-phenyl-1-(2-propan-2-yloxyethyl)pyrazolo[3,4-c]pyridazine.

Molecular Properties

Compound Name4-chloro-5-(6-methylcyclohexa-1,3-dien-1-yl)-3-phenyl-1-(2-propan-2-yloxyethyl)pyrazolo[3,4-c]pyridazine
PubChem CID123454349
Molecular FormulaC23H25ClN4O
Molecular Weight408.93 g/mol
Exact Mass408.17
IUPAC Name4-chloro-5-(6-methylcyclohexa-1,3-dien-1-yl)-3-phenyl-1-(2-propan-2-yloxyethyl)pyrazolo[3,4-c]pyridazine
SMILESCC(C)OCCn1nc(-c2ccccc2)c2c(Cl)c(C3=CC=CCC3C)nnc21
InChIInChI=1S/C23H25ClN4O/c1-15(2)29-14-13-28-23-19(21(27-28)17-10-5-4-6-11-17)20(24)22(25-26-23)18-12-8-7-9-16(18)3/h4-8,10-12,15-16H,9,13-14H2,1-3H3
InChIKeyACBRGBJYMPMXLR-UHFFFAOYSA-N
XLogP5.55
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.93
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(6-methylcyclohexa-1,3-dien-1-yl)-3-phenyl-1-(2-propan-2-yloxyethyl)pyrazolo[3,4-c]pyridazine?
The IUPAC name of 4-chloro-5-(6-methylcyclohexa-1,3-dien-1-yl)-3-phenyl-1-(2-propan-2-yloxyethyl)pyrazolo[3,4-c]pyridazine (CID 123454349) is 4-chloro-5-(6-methylcyclohexa-1,3-dien-1-yl)-3-phenyl-1-(2-propan-2-yloxyethyl)pyrazolo[3,4-c]pyridazine.
What is the SMILES notation for 4-chloro-5-(6-methylcyclohexa-1,3-dien-1-yl)-3-phenyl-1-(2-propan-2-yloxyethyl)pyrazolo[3,4-c]pyridazine?
The canonical SMILES for 4-chloro-5-(6-methylcyclohexa-1,3-dien-1-yl)-3-phenyl-1-(2-propan-2-yloxyethyl)pyrazolo[3,4-c]pyridazine is CC(C)OCCn1nc(-c2ccccc2)c2c(Cl)c(C3=CC=CCC3C)nnc21.
What is the InChIKey of 4-chloro-5-(6-methylcyclohexa-1,3-dien-1-yl)-3-phenyl-1-(2-propan-2-yloxyethyl)pyrazolo[3,4-c]pyridazine?
The InChIKey is ACBRGBJYMPMXLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O/c1-15(2)29-14-13-28-23-19(21(27-28)17-10-5-4-6-11-17)20(24)22(25-26-23)18-12-8-7-9-16(18)3/h4-8,10-12,15-16H,9,13-14H2,1-3H3.
What are the key properties of 4-chloro-5-(6-methylcyclohexa-1,3-dien-1-yl)-3-phenyl-1-(2-propan-2-yloxyethyl)pyrazolo[3,4-c]pyridazine?
4-chloro-5-(6-methylcyclohexa-1,3-dien-1-yl)-3-phenyl-1-(2-propan-2-yloxyethyl)pyrazolo[3,4-c]pyridazine has a molecular weight of 408.93 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(6-methylcyclohexa-1,3-dien-1-yl)-3-phenyl-1-(2-propan-2-yloxyethyl)pyrazolo[3,4-c]pyridazine is sourced from PubChem (CID 123454349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).