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

C20H19Cl2N5O — CID 15950750

IUPAC3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-[(1-methylpyrazol-3-yl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(Cc1ccn(C)n1)C2
InChIInChI=1S/C20H19Cl2N5O/c1-11-15(8-23)18(14-4-3-12(21)7-16(14)22)19-17(24-11)10-27(20(19)28)9-13-5-6-26(2)25-13/h3-7H,8-10,23H2,1-2H3
InChIKeyUXBUGZAYDAHAQU-UHFFFAOYSA-N
MW416.31 g/mol
LogP3.71
Rot. Bonds4

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

3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-[(1-methylpyrazol-3-yl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (PubChem CID 15950750) has the molecular formula C20H19Cl2N5O and a molecular weight of 416.31 g/mol. Its IUPAC name is 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-[(1-methylpyrazol-3-yl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one.

Molecular Properties

Compound Name3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-[(1-methylpyrazol-3-yl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
PubChem CID15950750
Molecular FormulaC20H19Cl2N5O
Molecular Weight416.31 g/mol
Exact Mass415.10
IUPAC Name3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-[(1-methylpyrazol-3-yl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one
SMILESCc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(Cc1ccn(C)n1)C2
InChIInChI=1S/C20H19Cl2N5O/c1-11-15(8-23)18(14-4-3-12(21)7-16(14)22)19-17(24-11)10-27(20(19)28)9-13-5-6-26(2)25-13/h3-7H,8-10,23H2,1-2H3
InChIKeyUXBUGZAYDAHAQU-UHFFFAOYSA-N
XLogP3.71
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.31
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-[(1-methylpyrazol-3-yl)methyl]-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)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one (CID 15950750) is 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-[(1-methylpyrazol-3-yl)methyl]-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)methyl]-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)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is Cc1nc2c(c(-c3ccc(Cl)cc3Cl)c1CN)C(=O)N(Cc1ccn(C)n1)C2.
What is the InChIKey of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-[(1-methylpyrazol-3-yl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
The InChIKey is UXBUGZAYDAHAQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N5O/c1-11-15(8-23)18(14-4-3-12(21)7-16(14)22)19-17(24-11)10-27(20(19)28)9-13-5-6-26(2)25-13/h3-7H,8-10,23H2,1-2H3.
What are the key properties of 3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-[(1-methylpyrazol-3-yl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one?
3-(aminomethyl)-4-(2,4-dichlorophenyl)-2-methyl-6-[(1-methylpyrazol-3-yl)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one has a molecular weight of 416.31 g/mol, XLogP of 3.71, 4 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)methyl]-7H-pyrrolo[3,4-b]pyridin-5-one is sourced from PubChem (CID 15950750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).