1-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propylcarbamic acid

C20H22N4O3 — CID 122651860

IUPAC1-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propylcarbamic acid
SMILESCCC(NC(=O)O)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1
InChIInChI=1S/C20H22N4O3/c1-3-16(22-20(26)27)17-9-12-5-4-6-15(13-10-21-23(2)11-13)18(12)19(25)24(17)14-7-8-14/h4-6,9-11,14,16,22H,3,7-8H2,1-2H3,(H,26,27)
InChIKeyCLWCTSFBJDXCHU-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.46
Rot. Bonds5

About 1-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propylcarbamic acid

1-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propylcarbamic acid (PubChem CID 122651860) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propylcarbamic acid.

Molecular Properties

Compound Name1-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propylcarbamic acid
PubChem CID122651860
Molecular FormulaC20H22N4O3
Molecular Weight366.42 g/mol
Exact Mass366.17
IUPAC Name1-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propylcarbamic acid
SMILESCCC(NC(=O)O)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1
InChIInChI=1S/C20H22N4O3/c1-3-16(22-20(26)27)17-9-12-5-4-6-15(13-10-21-23(2)11-13)18(12)19(25)24(17)14-7-8-14/h4-6,9-11,14,16,22H,3,7-8H2,1-2H3,(H,26,27)
InChIKeyCLWCTSFBJDXCHU-UHFFFAOYSA-N
XLogP3.46
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propylcarbamic acid?
The IUPAC name of 1-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propylcarbamic acid (CID 122651860) is 1-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propylcarbamic acid.
What is the SMILES notation for 1-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propylcarbamic acid?
The canonical SMILES for 1-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propylcarbamic acid is CCC(NC(=O)O)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.
What is the InChIKey of 1-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propylcarbamic acid?
The InChIKey is CLWCTSFBJDXCHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-3-16(22-20(26)27)17-9-12-5-4-6-15(13-10-21-23(2)11-13)18(12)19(25)24(17)14-7-8-14/h4-6,9-11,14,16,22H,3,7-8H2,1-2H3,(H,26,27).
What are the key properties of 1-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propylcarbamic acid?
1-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propylcarbamic acid has a molecular weight of 366.42 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propylcarbamic acid is sourced from PubChem (CID 122651860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).