4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one

C28H27ClN8O3 — CID 86292386

IUPAC4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ncc(-n2nc3c(c2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(C)c4nnc(C)n4c2)C3=O)c(OC)n1
InChIInChI=1S/C28H27ClN8O3/c1-14(2)23-21-22(34-37(23)20-12-30-28(40-6)31-26(20)39-5)27(38)36(24(21)17-7-9-18(29)10-8-17)19-11-15(3)25-33-32-16(4)35(25)13-19/h7-14,24H,1-6H3
InChIKeyWQBRHFBWJUCVRR-UHFFFAOYSA-N
MW559.03 g/mol
LogP4.87
Rot. Bonds6

About 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one

4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (PubChem CID 86292386) has the molecular formula C28H27ClN8O3 and a molecular weight of 559.03 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
PubChem CID86292386
Molecular FormulaC28H27ClN8O3
Molecular Weight559.03 g/mol
Exact Mass558.19
IUPAC Name4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCOc1ncc(-n2nc3c(c2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(C)c4nnc(C)n4c2)C3=O)c(OC)n1
InChIInChI=1S/C28H27ClN8O3/c1-14(2)23-21-22(34-37(23)20-12-30-28(40-6)31-26(20)39-5)27(38)36(24(21)17-7-9-18(29)10-8-17)19-11-15(3)25-33-32-16(4)35(25)13-19/h7-14,24H,1-6H3
InChIKeyWQBRHFBWJUCVRR-UHFFFAOYSA-N
XLogP4.87
TPSA112.56 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.03
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one (CID 86292386) is 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one is COc1ncc(-n2nc3c(c2C(C)C)C(c2ccc(Cl)cc2)N(c2cc(C)c4nnc(C)n4c2)C3=O)c(OC)n1.
What is the InChIKey of 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is WQBRHFBWJUCVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN8O3/c1-14(2)23-21-22(34-37(23)20-12-30-28(40-6)31-26(20)39-5)27(38)36(24(21)17-7-9-18(29)10-8-17)19-11-15(3)25-33-32-16(4)35(25)13-19/h7-14,24H,1-6H3.
What are the key properties of 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one?
4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 559.03 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2-(2,4-dimethoxypyrimidin-5-yl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-3-propan-2-yl-4H-pyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 86292386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).