3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(1-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one

C19H17Cl2N5O — CID 15950753

IUPAC3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(1-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(c1ccn(C)n1)C2
InChIInChI=1S/C19H17Cl2N5O/c1-10-13(8-22)17(12-4-3-11(20)7-14(12)21)18-15(23-10)9-26(19(18)27)16-5-6-25(2)24-16/h3-7H,8-9,22H2,1-2H3
InChIKeyMLRHWBQYYDVLMQ-UHFFFAOYSA-N
MW402.29 g/mol
LogP3.72
Rot. Bonds3

About 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(1-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one

3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(1-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 15950753) has the molecular formula C19H17Cl2N5O and a molecular weight of 402.29 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(1-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(1-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID15950753
Molecular FormulaC19H17Cl2N5O
Molecular Weight402.29 g/mol
Exact Mass401.08
IUPAC Name3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(1-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(c1ccn(C)n1)C2
InChIInChI=1S/C19H17Cl2N5O/c1-10-13(8-22)17(12-4-3-11(20)7-14(12)21)18-15(23-10)9-26(19(18)27)16-5-6-25(2)24-16/h3-7H,8-9,22H2,1-2H3
InChIKeyMLRHWBQYYDVLMQ-UHFFFAOYSA-N
XLogP3.72
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.29
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-(aminomethyl)-5-(2,4-dichlorophenyl)-N-(1,3-dimethyl-1H-pyrazol-5-yl)-7-methylimidazo[1,2-a]pyrimidine-2-carboxamide
CID 46899752
6-(aminomethyl)-5-(2,4-dichlorophenyl)-N-(1-ethyl-1H-pyrazol-5-yl)-7-methylimidazo(1,2-a)pyrimidine-2-carboxamide
CID 46899938
2-[3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl]-N-(2-methylpyrazol-3-yl)acetamide
CID 57396206
3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-[(1-methylpyrazol-3-yl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
CID 15950750
6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methyl-N-(1-methyl-1H-pyrazol-3-yl)imidazo[1,2-a]pyrimidine-2-carboxamide
CID 46899756
6-(aminomethyl)-5-(2,4-dichlorophenyl)-7-methyl-N-(1-methyl-1H-pyrazol-5-yl)imidazo[1,2-a]pyrimidine-2-carboxamide
CID 46899939
N-(2-aminoethyl)-5-(2,4-dichloro-5-(pyridin-2-yl)benzamido)-1-phenyl-1H-pyrazole-3-carboxamide
CID 118497050
[7-(3,4-Dichlorophenyl)-5-methyl-4,7-dihydropyrazolo[1,5-a]pyrimidin-6-yl]-(2-pyridin-2-ylpyrrolidin-1-yl)methanone
CID 135843817
6-Chloro-11-[2-[4-(2-chlorophenyl)piperazin-1-yl]ethylamino]-4-methyl-4,5,9,10-tetrazatricyclo[7.4.0.02,7]trideca-1,5,7,10,12-pentaen-3-one
CID 10743042
N-[2-(2,4-Dichlorophenyl)ethyl]1-(2,4-difluorophenyl)-4-methyl-5-(1H-pyrrol-1-yl)-1H-pyrazole-3-carboxamide
CID 45482272
5-[(2-chloro-5-pyridin-2-ylbenzoyl)amino]-N,N-dimethyl-1-phenylpyrazole-3-carboxamide
CID 155533969
2-(2,6-Difluorophenyl)-4-[3-(4-methylpiperazin-1-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-5-one
CID 126642489

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(1-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The IUPAC name of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(1-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one (CID 15950753) is 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(1-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one.
What is the SMILES notation for 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(1-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The canonical SMILES for 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(1-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one is Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(c1ccn(C)n1)C2.
What is the InChIKey of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(1-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is MLRHWBQYYDVLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N5O/c1-10-13(8-22)17(12-4-3-11(20)7-14(12)21)18-15(23-10)9-26(19(18)27)16-5-6-25(2)24-16/h3-7H,8-9,22H2,1-2H3.
What are the key properties of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(1-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one?
3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(1-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 402.29 g/mol, XLogP of 3.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-(1-methylpyrazol-3-yl)-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 15950753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).