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

C22H21ClN6O — CID 86292583

IUPAC4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-ethyl-3-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCCn1nc2c(c1C)C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O
InChIInChI=1S/C22H21ClN6O/c1-5-28-13(3)18-19(26-28)22(30)29(20(18)15-6-8-16(23)9-7-15)17-10-12(2)21-25-24-14(4)27(21)11-17/h6-11,20H,5H2,1-4H3
InChIKeyKBQLHGZSZFKGCG-UHFFFAOYSA-N
MW420.90 g/mol
LogP4.27
Rot. Bonds3

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

4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-ethyl-3-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one (PubChem CID 86292583) has the molecular formula C22H21ClN6O and a molecular weight of 420.90 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-ethyl-3-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-ethyl-3-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one
PubChem CID86292583
Molecular FormulaC22H21ClN6O
Molecular Weight420.90 g/mol
Exact Mass420.15
IUPAC Name4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-ethyl-3-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one
SMILESCCn1nc2c(c1C)C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O
InChIInChI=1S/C22H21ClN6O/c1-5-28-13(3)18-19(26-28)22(30)29(20(18)15-6-8-16(23)9-7-15)17-10-12(2)21-25-24-14(4)27(21)11-17/h6-11,20H,5H2,1-4H3
InChIKeyKBQLHGZSZFKGCG-UHFFFAOYSA-N
XLogP4.27
TPSA68.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-ethyl-3-methyl-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)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-ethyl-3-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The IUPAC name of 4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-ethyl-3-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one (CID 86292583) is 4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-ethyl-3-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one.
What is the SMILES notation for 4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-ethyl-3-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The canonical SMILES for 4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-ethyl-3-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one is CCn1nc2c(c1C)C(c1ccc(Cl)cc1)N(c1cc(C)c3nnc(C)n3c1)C2=O.
What is the InChIKey of 4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-ethyl-3-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one?
The InChIKey is KBQLHGZSZFKGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O/c1-5-28-13(3)18-19(26-28)22(30)29(20(18)15-6-8-16(23)9-7-15)17-10-12(2)21-25-24-14(4)27(21)11-17/h6-11,20H,5H2,1-4H3.
What are the key properties of 4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-ethyl-3-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one?
4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-ethyl-3-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one has a molecular weight of 420.90 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-5-(3,8-dimethyl-[1,2,4]triazolo[4,3-a]pyridin-6-yl)-2-ethyl-3-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one is sourced from PubChem (CID 86292583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).