5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-(4-chlorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one

C22H19ClN4O3 — CID 135418000

IUPAC5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-(4-chlorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2ccc(Cl)cc2)c2[nH]c(=O)c(CNCc3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C22H19ClN4O3/c1-13-18-9-15(11-24-10-14-2-7-19-20(8-14)30-12-29-19)22(28)25-21(18)27(26-13)17-5-3-16(23)4-6-17/h2-9,24H,10-12H2,1H3,(H,25,28)
InChIKeyNTPBUPYNHWVJQR-UHFFFAOYSA-N
MW422.87 g/mol
LogP3.69
Rot. Bonds5

About 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-(4-chlorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one

5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-(4-chlorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 135418000) has the molecular formula C22H19ClN4O3 and a molecular weight of 422.87 g/mol. Its IUPAC name is 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-(4-chlorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-(4-chlorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID135418000
Molecular FormulaC22H19ClN4O3
Molecular Weight422.87 g/mol
Exact Mass422.11
IUPAC Name5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-(4-chlorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1nn(-c2ccc(Cl)cc2)c2[nH]c(=O)c(CNCc3ccc4c(c3)OCO4)cc12
InChIInChI=1S/C22H19ClN4O3/c1-13-18-9-15(11-24-10-14-2-7-19-20(8-14)30-12-29-19)22(28)25-21(18)27(26-13)17-5-3-16(23)4-6-17/h2-9,24H,10-12H2,1H3,(H,25,28)
InChIKeyNTPBUPYNHWVJQR-UHFFFAOYSA-N
XLogP3.69
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.87
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Pyrazolo[3,4-d]pyrimidin-4-one deriv. 18e
CID 135402944
Pyrazolo[3,4-d]pyrimidin-4-one deriv. 19s
CID 135402969
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-phenyl-2H-pyrazolo[3,4-b]pyridin-6-one
CID 135417938
(Z)-3-(benzo[d][1,3]dioxol-5-yl)-N-(2-(4-chlorophenyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)acrylamide
CID 12005863
N-(1-(benzo[d][1,3]dioxol-5-ylmethyl)piperidin-4-yl)-5-chloro-1-phenyl-1H-indazol-3-amine
CID 44405463
(3-(1-(benzo[d][1,3]dioxol-5-ylmethyl)piperidin-4-ylamino)-5-chloro-1H-indazol-1-yl)(cyclopropyl)methanone
CID 44405645
N-[2-[[3-tert-butyl-1-(3,4-dichlorophenyl)pyrazol-5-yl]amino]-2-oxoethyl]-N-pentyl-1,3-benzodioxole-5-carboxamide
CID 45488582
3-tert-butyl-5-[[(4-methoxyphenyl)methylamino]methyl]-1-phenyl-2H-pyrazolo[3,4-b]pyridin-6-one
CID 135417936
3-tert-butyl-1-(4-chlorophenyl)-5-[[2-(3,4-dimethoxyphenyl)ethylamino]methyl]-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135417962
5-{[(Benzo[1,3]dioxol-5-ylmethyl)-amino]-methyl}-3-methyl-1-phenyl-1,7-dihydro-pyrazolo[3,4-b]pyridin-6-one
CID 135417983
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-tert-butyl-1-(4-chlorophenyl)-7H-pyrazolo[5,4-b]pyridin-6-one
CID 135925093
5-(1,3-benzodioxol-5-ylmethyl)-1-tert-butyl-6-[[(1R)-1-(4-chlorophenyl)ethyl]amino]pyrazolo[5,4-d]pyrimidin-4-one
CID 156012817

Frequently Asked Questions

What is the IUPAC name of 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-(4-chlorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-(4-chlorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one (CID 135418000) is 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-(4-chlorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-(4-chlorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-(4-chlorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one is Cc1nn(-c2ccc(Cl)cc2)c2[nH]c(=O)c(CNCc3ccc4c(c3)OCO4)cc12.
What is the InChIKey of 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-(4-chlorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is NTPBUPYNHWVJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O3/c1-13-18-9-15(11-24-10-14-2-7-19-20(8-14)30-12-29-19)22(28)25-21(18)27(26-13)17-5-3-16(23)4-6-17/h2-9,24H,10-12H2,1H3,(H,25,28).
What are the key properties of 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-(4-chlorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one?
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-(4-chlorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 422.87 g/mol, XLogP of 3.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1,3-benzodioxol-5-ylmethylamino)methyl]-1-(4-chlorophenyl)-3-methyl-7H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 135418000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).