1-ethyl-3-[8-methyl-5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]urea;hydrochloride

C17H20ClN5O — CID 67452661

IUPAC1-ethyl-3-[8-methyl-5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]urea;hydrochloride
SMILESCCNC(=O)Nc1cc2c(-c3cnn(C)c3)ccc(C)c2cn1.Cl
InChIInChI=1S/C17H19N5O.ClH/c1-4-18-17(23)21-16-7-14-13(12-8-20-22(3)10-12)6-5-11(2)15(14)9-19-16;/h5-10H,4H2,1-3H3,(H2,18,19,21,23);1H
InChIKeyWIIVOCZAJDUMIH-UHFFFAOYSA-N
MW345.83 g/mol
LogP3.51
Rot. Bonds3

About 1-ethyl-3-[8-methyl-5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]urea;hydrochloride

1-ethyl-3-[8-methyl-5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]urea;hydrochloride (PubChem CID 67452661) has the molecular formula C17H20ClN5O and a molecular weight of 345.83 g/mol. Its IUPAC name is 1-ethyl-3-[8-methyl-5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]urea;hydrochloride.

Molecular Properties

Compound Name1-ethyl-3-[8-methyl-5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]urea;hydrochloride
PubChem CID67452661
Molecular FormulaC17H20ClN5O
Molecular Weight345.83 g/mol
Exact Mass345.14
IUPAC Name1-ethyl-3-[8-methyl-5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]urea;hydrochloride
SMILESCCNC(=O)Nc1cc2c(-c3cnn(C)c3)ccc(C)c2cn1.Cl
InChIInChI=1S/C17H19N5O.ClH/c1-4-18-17(23)21-16-7-14-13(12-8-20-22(3)10-12)6-5-11(2)15(14)9-19-16;/h5-10H,4H2,1-3H3,(H2,18,19,21,23);1H
InChIKeyWIIVOCZAJDUMIH-UHFFFAOYSA-N
XLogP3.51
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.83
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[8-methyl-5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]urea;hydrochloride?
The IUPAC name of 1-ethyl-3-[8-methyl-5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]urea;hydrochloride (CID 67452661) is 1-ethyl-3-[8-methyl-5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]urea;hydrochloride.
What is the SMILES notation for 1-ethyl-3-[8-methyl-5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]urea;hydrochloride?
The canonical SMILES for 1-ethyl-3-[8-methyl-5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]urea;hydrochloride is CCNC(=O)Nc1cc2c(-c3cnn(C)c3)ccc(C)c2cn1.Cl.
What is the InChIKey of 1-ethyl-3-[8-methyl-5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]urea;hydrochloride?
The InChIKey is WIIVOCZAJDUMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O.ClH/c1-4-18-17(23)21-16-7-14-13(12-8-20-22(3)10-12)6-5-11(2)15(14)9-19-16;/h5-10H,4H2,1-3H3,(H2,18,19,21,23);1H.
What are the key properties of 1-ethyl-3-[8-methyl-5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]urea;hydrochloride?
1-ethyl-3-[8-methyl-5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]urea;hydrochloride has a molecular weight of 345.83 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[8-methyl-5-(1-methylpyrazol-4-yl)isoquinolin-3-yl]urea;hydrochloride is sourced from PubChem (CID 67452661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).