6-cyclopropyl-N-[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-1-methyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide

C20H20Cl2N4O3 — CID 166228325

IUPAC6-cyclopropyl-N-[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-1-methyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCn1[nH]c(=O)c2c(C(=O)NCCC(O)c3ccc(Cl)c(Cl)c3)cc(C3CC3)nc21
InChIInChI=1S/C20H20Cl2N4O3/c1-26-18-17(20(29)25-26)12(9-15(24-18)10-2-3-10)19(28)23-7-6-16(27)11-4-5-13(21)14(22)8-11/h4-5,8-10,16,27H,2-3,6-7H2,1H3,(H,23,28)(H,25,29)
InChIKeyZMKRKHRVNDMLFN-UHFFFAOYSA-N
MW435.31 g/mol
LogP3.30
Rot. Bonds6

About 6-cyclopropyl-N-[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-1-methyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide

6-cyclopropyl-N-[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-1-methyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide (PubChem CID 166228325) has the molecular formula C20H20Cl2N4O3 and a molecular weight of 435.31 g/mol. Its IUPAC name is 6-cyclopropyl-N-[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-1-methyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name6-cyclopropyl-N-[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-1-methyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
PubChem CID166228325
Molecular FormulaC20H20Cl2N4O3
Molecular Weight435.31 g/mol
Exact Mass434.09
IUPAC Name6-cyclopropyl-N-[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-1-methyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide
SMILESCn1[nH]c(=O)c2c(C(=O)NCCC(O)c3ccc(Cl)c(Cl)c3)cc(C3CC3)nc21
InChIInChI=1S/C20H20Cl2N4O3/c1-26-18-17(20(29)25-26)12(9-15(24-18)10-2-3-10)19(28)23-7-6-16(27)11-4-5-13(21)14(22)8-11/h4-5,8-10,16,27H,2-3,6-7H2,1H3,(H,23,28)(H,25,29)
InChIKeyZMKRKHRVNDMLFN-UHFFFAOYSA-N
XLogP3.30
TPSA100.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.31
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-1-methyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
The IUPAC name of 6-cyclopropyl-N-[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-1-methyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide (CID 166228325) is 6-cyclopropyl-N-[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-1-methyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 6-cyclopropyl-N-[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-1-methyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
The canonical SMILES for 6-cyclopropyl-N-[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-1-methyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide is Cn1[nH]c(=O)c2c(C(=O)NCCC(O)c3ccc(Cl)c(Cl)c3)cc(C3CC3)nc21.
What is the InChIKey of 6-cyclopropyl-N-[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-1-methyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
The InChIKey is ZMKRKHRVNDMLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N4O3/c1-26-18-17(20(29)25-26)12(9-15(24-18)10-2-3-10)19(28)23-7-6-16(27)11-4-5-13(21)14(22)8-11/h4-5,8-10,16,27H,2-3,6-7H2,1H3,(H,23,28)(H,25,29).
What are the key properties of 6-cyclopropyl-N-[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-1-methyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide?
6-cyclopropyl-N-[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-1-methyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide has a molecular weight of 435.31 g/mol, XLogP of 3.30, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-[3-(3,4-dichlorophenyl)-3-hydroxypropyl]-1-methyl-3-oxo-2H-pyrazolo[3,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 166228325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).