1-methyl-3-(4-pyrrolidin-1-ylphenyl)-4H-pyrazolo[5,4-c]isoquinolin-5-one;hydrochloride

C21H21ClN4O — CID 135621720

IUPAC1-methyl-3-(4-pyrrolidin-1-ylphenyl)-4H-pyrazolo[5,4-c]isoquinolin-5-one;hydrochloride
SMILESCc1nn(-c2ccc(N3CCCC3)cc2)c2[nH]c(=O)c3ccccc3c12.Cl
InChIInChI=1S/C21H20N4O.ClH/c1-14-19-17-6-2-3-7-18(17)21(26)22-20(19)25(23-14)16-10-8-15(9-11-16)24-12-4-5-13-24;/h2-3,6-11H,4-5,12-13H2,1H3,(H,22,26);1H
InChIKeyNWNSTBYOEMCZAO-UHFFFAOYSA-N
MW380.88 g/mol
LogP4.20
Rot. Bonds2

About 1-methyl-3-(4-pyrrolidin-1-ylphenyl)-4H-pyrazolo[5,4-c]isoquinolin-5-one;hydrochloride

1-methyl-3-(4-pyrrolidin-1-ylphenyl)-4H-pyrazolo[5,4-c]isoquinolin-5-one;hydrochloride (PubChem CID 135621720) has the molecular formula C21H21ClN4O and a molecular weight of 380.88 g/mol. Its IUPAC name is 1-methyl-3-(4-pyrrolidin-1-ylphenyl)-4H-pyrazolo[5,4-c]isoquinolin-5-one;hydrochloride.

Molecular Properties

Compound Name1-methyl-3-(4-pyrrolidin-1-ylphenyl)-4H-pyrazolo[5,4-c]isoquinolin-5-one;hydrochloride
PubChem CID135621720
Molecular FormulaC21H21ClN4O
Molecular Weight380.88 g/mol
Exact Mass380.14
IUPAC Name1-methyl-3-(4-pyrrolidin-1-ylphenyl)-4H-pyrazolo[5,4-c]isoquinolin-5-one;hydrochloride
SMILESCc1nn(-c2ccc(N3CCCC3)cc2)c2[nH]c(=O)c3ccccc3c12.Cl
InChIInChI=1S/C21H20N4O.ClH/c1-14-19-17-6-2-3-7-18(17)21(26)22-20(19)25(23-14)16-10-8-15(9-11-16)24-12-4-5-13-24;/h2-3,6-11H,4-5,12-13H2,1H3,(H,22,26);1H
InChIKeyNWNSTBYOEMCZAO-UHFFFAOYSA-N
XLogP4.20
TPSA53.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.88
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(4-pyrrolidin-1-ylphenyl)-4H-pyrazolo[5,4-c]isoquinolin-5-one;hydrochloride?
The IUPAC name of 1-methyl-3-(4-pyrrolidin-1-ylphenyl)-4H-pyrazolo[5,4-c]isoquinolin-5-one;hydrochloride (CID 135621720) is 1-methyl-3-(4-pyrrolidin-1-ylphenyl)-4H-pyrazolo[5,4-c]isoquinolin-5-one;hydrochloride.
What is the SMILES notation for 1-methyl-3-(4-pyrrolidin-1-ylphenyl)-4H-pyrazolo[5,4-c]isoquinolin-5-one;hydrochloride?
The canonical SMILES for 1-methyl-3-(4-pyrrolidin-1-ylphenyl)-4H-pyrazolo[5,4-c]isoquinolin-5-one;hydrochloride is Cc1nn(-c2ccc(N3CCCC3)cc2)c2[nH]c(=O)c3ccccc3c12.Cl.
What is the InChIKey of 1-methyl-3-(4-pyrrolidin-1-ylphenyl)-4H-pyrazolo[5,4-c]isoquinolin-5-one;hydrochloride?
The InChIKey is NWNSTBYOEMCZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O.ClH/c1-14-19-17-6-2-3-7-18(17)21(26)22-20(19)25(23-14)16-10-8-15(9-11-16)24-12-4-5-13-24;/h2-3,6-11H,4-5,12-13H2,1H3,(H,22,26);1H.
What are the key properties of 1-methyl-3-(4-pyrrolidin-1-ylphenyl)-4H-pyrazolo[5,4-c]isoquinolin-5-one;hydrochloride?
1-methyl-3-(4-pyrrolidin-1-ylphenyl)-4H-pyrazolo[5,4-c]isoquinolin-5-one;hydrochloride has a molecular weight of 380.88 g/mol, XLogP of 4.20, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(4-pyrrolidin-1-ylphenyl)-4H-pyrazolo[5,4-c]isoquinolin-5-one;hydrochloride is sourced from PubChem (CID 135621720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).