2-(4-chlorophenyl)-7-methyl-4-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)pyrazolo[3,4-d]pyridazine

C29H22ClN5 — CID 127039720

IUPAC2-(4-chlorophenyl)-7-methyl-4-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)pyrazolo[3,4-d]pyridazine
SMILESCc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1nnc(C)c2nn(-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C29H22ClN5/c1-18-25(26(20-9-5-3-6-10-20)28(31-18)21-11-7-4-8-12-21)29-24-17-35(23-15-13-22(30)14-16-23)34-27(24)19(2)32-33-29/h3-17,31H,1-2H3
InChIKeyRAWATNKHBZVOJZ-UHFFFAOYSA-N
MW475.98 g/mol
LogP7.41
Rot. Bonds4

About 2-(4-chlorophenyl)-7-methyl-4-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)pyrazolo[3,4-d]pyridazine

2-(4-chlorophenyl)-7-methyl-4-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)pyrazolo[3,4-d]pyridazine (PubChem CID 127039720) has the molecular formula C29H22ClN5 and a molecular weight of 475.98 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-7-methyl-4-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)pyrazolo[3,4-d]pyridazine.

Molecular Properties

Compound Name2-(4-chlorophenyl)-7-methyl-4-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)pyrazolo[3,4-d]pyridazine
PubChem CID127039720
Molecular FormulaC29H22ClN5
Molecular Weight475.98 g/mol
Exact Mass475.16
IUPAC Name2-(4-chlorophenyl)-7-methyl-4-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)pyrazolo[3,4-d]pyridazine
SMILESCc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1nnc(C)c2nn(-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C29H22ClN5/c1-18-25(26(20-9-5-3-6-10-20)28(31-18)21-11-7-4-8-12-21)29-24-17-35(23-15-13-22(30)14-16-23)34-27(24)19(2)32-33-29/h3-17,31H,1-2H3
InChIKeyRAWATNKHBZVOJZ-UHFFFAOYSA-N
XLogP7.41
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.98
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-7-methyl-4-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)pyrazolo[3,4-d]pyridazine?
The IUPAC name of 2-(4-chlorophenyl)-7-methyl-4-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)pyrazolo[3,4-d]pyridazine (CID 127039720) is 2-(4-chlorophenyl)-7-methyl-4-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)pyrazolo[3,4-d]pyridazine.
What is the SMILES notation for 2-(4-chlorophenyl)-7-methyl-4-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)pyrazolo[3,4-d]pyridazine?
The canonical SMILES for 2-(4-chlorophenyl)-7-methyl-4-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)pyrazolo[3,4-d]pyridazine is Cc1[nH]c(-c2ccccc2)c(-c2ccccc2)c1-c1nnc(C)c2nn(-c3ccc(Cl)cc3)cc12.
What is the InChIKey of 2-(4-chlorophenyl)-7-methyl-4-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)pyrazolo[3,4-d]pyridazine?
The InChIKey is RAWATNKHBZVOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN5/c1-18-25(26(20-9-5-3-6-10-20)28(31-18)21-11-7-4-8-12-21)29-24-17-35(23-15-13-22(30)14-16-23)34-27(24)19(2)32-33-29/h3-17,31H,1-2H3.
What are the key properties of 2-(4-chlorophenyl)-7-methyl-4-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)pyrazolo[3,4-d]pyridazine?
2-(4-chlorophenyl)-7-methyl-4-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)pyrazolo[3,4-d]pyridazine has a molecular weight of 475.98 g/mol, XLogP of 7.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-7-methyl-4-(2-methyl-4,5-diphenyl-1H-pyrrol-3-yl)pyrazolo[3,4-d]pyridazine is sourced from PubChem (CID 127039720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).