N-[1-(2-hydroxyethyl)-3-thiophen-2-ylpyrazol-5-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

C20H20N4O3S — CID 167942610

IUPACN-[1-(2-hydroxyethyl)-3-thiophen-2-ylpyrazol-5-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1CC(C(=O)Nc2cc(-c3cccs3)nn2CCO)c2ccccc2C1=O
InChIInChI=1S/C20H20N4O3S/c1-23-12-15(13-5-2-3-6-14(13)20(23)27)19(26)21-18-11-16(17-7-4-10-28-17)22-24(18)8-9-25/h2-7,10-11,15,25H,8-9,12H2,1H3,(H,21,26)
InChIKeyVCNRZRFZTWUTDX-UHFFFAOYSA-N
MW396.47 g/mol
LogP2.41
Rot. Bonds5

About N-[1-(2-hydroxyethyl)-3-thiophen-2-ylpyrazol-5-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide

N-[1-(2-hydroxyethyl)-3-thiophen-2-ylpyrazol-5-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (PubChem CID 167942610) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is N-[1-(2-hydroxyethyl)-3-thiophen-2-ylpyrazol-5-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.

Molecular Properties

Compound NameN-[1-(2-hydroxyethyl)-3-thiophen-2-ylpyrazol-5-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
PubChem CID167942610
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC NameN-[1-(2-hydroxyethyl)-3-thiophen-2-ylpyrazol-5-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
SMILESCN1CC(C(=O)Nc2cc(-c3cccs3)nn2CCO)c2ccccc2C1=O
InChIInChI=1S/C20H20N4O3S/c1-23-12-15(13-5-2-3-6-14(13)20(23)27)19(26)21-18-11-16(17-7-4-10-28-17)22-24(18)8-9-25/h2-7,10-11,15,25H,8-9,12H2,1H3,(H,21,26)
InChIKeyVCNRZRFZTWUTDX-UHFFFAOYSA-N
XLogP2.41
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(2-hydroxyethyl)-3-thiophen-2-ylpyrazol-5-yl]butanamide
CID 110928296
N-[1-(2-hydroxyethyl)-3-thiophen-2-ylpyrazol-5-yl]-2-(2-hydroxyphenyl)acetamide
CID 110929023
N-[1-(2-hydroxyethyl)-3-thiophen-2-ylpyrazol-5-yl]-6-methylpyridine-3-carboxamide
CID 110928260
N-[1-(2-hydroxyethyl)-3-thiophen-2-ylpyrazol-5-yl]-2-(3-methylphenyl)acetamide
CID 110928235
N-[1-(2-hydroxyethyl)-3-(2-methylphenyl)pyrazol-5-yl]-3-oxocyclobutane-1-carboxamide
CID 110004021
3,5-difluoro-N-[1-(2-hydroxyethyl)-3-thiophen-2-ylpyrazol-5-yl]benzamide
CID 110928302
(1S,6S)-N-[1-(2-hydroxyethyl)-3-(2-methylphenyl)pyrazol-5-yl]bicyclo[4.1.0]heptane-7-carboxamide
CID 99775066
N-[1-(2-hydroxyethyl)-3-thiophen-2-ylpyrazol-5-yl]-1,3-thiazole-4-carboxamide
CID 110932034
3-fluoro-N-[1-(2-hydroxyethyl)-3-thiophen-2-ylpyrazol-5-yl]pyridine-4-carboxamide
CID 111456737
(2R)-N-[1-(2-hydroxyethyl)-3-(2-methylphenyl)pyrazol-5-yl]oxolane-2-carboxamide
CID 97007846
N-[4-(2-chlorophenyl)-1,3-oxazol-2-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide
CID 167985547
1-cyclopropyl-3-[1-(2-hydroxyethyl)-3-(2-methylphenyl)pyrazol-5-yl]urea
CID 52875986

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-hydroxyethyl)-3-thiophen-2-ylpyrazol-5-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The IUPAC name of N-[1-(2-hydroxyethyl)-3-thiophen-2-ylpyrazol-5-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide (CID 167942610) is N-[1-(2-hydroxyethyl)-3-thiophen-2-ylpyrazol-5-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide.
What is the SMILES notation for N-[1-(2-hydroxyethyl)-3-thiophen-2-ylpyrazol-5-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The canonical SMILES for N-[1-(2-hydroxyethyl)-3-thiophen-2-ylpyrazol-5-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is CN1CC(C(=O)Nc2cc(-c3cccs3)nn2CCO)c2ccccc2C1=O.
What is the InChIKey of N-[1-(2-hydroxyethyl)-3-thiophen-2-ylpyrazol-5-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
The InChIKey is VCNRZRFZTWUTDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-23-12-15(13-5-2-3-6-14(13)20(23)27)19(26)21-18-11-16(17-7-4-10-28-17)22-24(18)8-9-25/h2-7,10-11,15,25H,8-9,12H2,1H3,(H,21,26).
What are the key properties of N-[1-(2-hydroxyethyl)-3-thiophen-2-ylpyrazol-5-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide?
N-[1-(2-hydroxyethyl)-3-thiophen-2-ylpyrazol-5-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide has a molecular weight of 396.47 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-hydroxyethyl)-3-thiophen-2-ylpyrazol-5-yl]-2-methyl-1-oxo-3,4-dihydroisoquinoline-4-carboxamide is sourced from PubChem (CID 167942610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).