4-chloro-N-(4-chlorophenyl)-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide

C21H18Cl2N6O — CID 122458498

IUPAC4-chloro-N-(4-chlorophenyl)-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(Cc2cc3n(n2)CCC3)c2ncc(C(=O)Nc3ccc(Cl)cc3)c(Cl)c12
InChIInChI=1S/C21H18Cl2N6O/c1-12-18-19(23)17(21(30)25-14-6-4-13(22)5-7-14)10-24-20(18)29(26-12)11-15-9-16-3-2-8-28(16)27-15/h4-7,9-10H,2-3,8,11H2,1H3,(H,25,30)
InChIKeyAHBKDJROAQCEJF-UHFFFAOYSA-N
MW441.32 g/mol
LogP4.49
Rot. Bonds4

About 4-chloro-N-(4-chlorophenyl)-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide

4-chloro-N-(4-chlorophenyl)-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide (PubChem CID 122458498) has the molecular formula C21H18Cl2N6O and a molecular weight of 441.32 g/mol. Its IUPAC name is 4-chloro-N-(4-chlorophenyl)-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide.

Molecular Properties

Compound Name4-chloro-N-(4-chlorophenyl)-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
PubChem CID122458498
Molecular FormulaC21H18Cl2N6O
Molecular Weight441.32 g/mol
Exact Mass440.09
IUPAC Name4-chloro-N-(4-chlorophenyl)-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
SMILESCc1nn(Cc2cc3n(n2)CCC3)c2ncc(C(=O)Nc3ccc(Cl)cc3)c(Cl)c12
InChIInChI=1S/C21H18Cl2N6O/c1-12-18-19(23)17(21(30)25-14-6-4-13(22)5-7-14)10-24-20(18)29(26-12)11-15-9-16-3-2-8-28(16)27-15/h4-7,9-10H,2-3,8,11H2,1H3,(H,25,30)
InChIKeyAHBKDJROAQCEJF-UHFFFAOYSA-N
XLogP4.49
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.32
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-chloro-N-(4-chlorophenyl)-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(4-chlorophenyl)-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The IUPAC name of 4-chloro-N-(4-chlorophenyl)-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide (CID 122458498) is 4-chloro-N-(4-chlorophenyl)-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide.
What is the SMILES notation for 4-chloro-N-(4-chlorophenyl)-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The canonical SMILES for 4-chloro-N-(4-chlorophenyl)-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide is Cc1nn(Cc2cc3n(n2)CCC3)c2ncc(C(=O)Nc3ccc(Cl)cc3)c(Cl)c12.
What is the InChIKey of 4-chloro-N-(4-chlorophenyl)-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
The InChIKey is AHBKDJROAQCEJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N6O/c1-12-18-19(23)17(21(30)25-14-6-4-13(22)5-7-14)10-24-20(18)29(26-12)11-15-9-16-3-2-8-28(16)27-15/h4-7,9-10H,2-3,8,11H2,1H3,(H,25,30).
What are the key properties of 4-chloro-N-(4-chlorophenyl)-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide?
4-chloro-N-(4-chlorophenyl)-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide has a molecular weight of 441.32 g/mol, XLogP of 4.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(4-chlorophenyl)-1-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethyl)-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide is sourced from PubChem (CID 122458498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).