N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2S)-1-hydroxybutan-2-yl]oxamide

C17H19ClN4O3S — CID 7424016

IUPACN-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2S)-1-hydroxybutan-2-yl]oxamide
SMILESCC[C@@H](CO)NC(=O)C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2
InChIInChI=1S/C17H19ClN4O3S/c1-2-11(7-23)19-16(24)17(25)20-15-13-8-26-9-14(13)21-22(15)12-5-3-10(18)4-6-12/h3-6,11,23H,2,7-9H2,1H3,(H,19,24)(H,20,25)/t11-/m0/s1
InChIKeyXGEUFYVFNMBJLD-NSHDSACASA-N
MW394.88 g/mol
LogP2.10
Rot. Bonds5

About N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2S)-1-hydroxybutan-2-yl]oxamide

N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2S)-1-hydroxybutan-2-yl]oxamide (PubChem CID 7424016) has the molecular formula C17H19ClN4O3S and a molecular weight of 394.88 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2S)-1-hydroxybutan-2-yl]oxamide.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2S)-1-hydroxybutan-2-yl]oxamide
PubChem CID7424016
Molecular FormulaC17H19ClN4O3S
Molecular Weight394.88 g/mol
Exact Mass394.09
IUPAC NameN-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2S)-1-hydroxybutan-2-yl]oxamide
SMILESCC[C@@H](CO)NC(=O)C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2
InChIInChI=1S/C17H19ClN4O3S/c1-2-11(7-23)19-16(24)17(25)20-15-13-8-26-9-14(13)21-22(15)12-5-3-10(18)4-6-12/h3-6,11,23H,2,7-9H2,1H3,(H,19,24)(H,20,25)/t11-/m0/s1
InChIKeyXGEUFYVFNMBJLD-NSHDSACASA-N
XLogP2.10
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.88
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-[(2R)-1-hydroxybutan-2-yl]-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 7685238
N'-[(2S)-butan-2-yl]-N-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 7676237
N'-[(2R)-butan-2-yl]-N-(2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)oxamide
CID 7423844
N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-ethoxyacetamide
CID 7484081
N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 7424034
2-(azepan-1-yl)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxoacetamide
CID 7424033
N-(5,5-dioxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-N'-[(2S)-1-hydroxybutan-2-yl]oxamide
CID 41411871
2-(4-chlorophenoxy)-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
CID 4619425
N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-[methyl(methylsulfonyl)amino]acetamide
CID 121030444
3-chloro-N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
CID 3511290
N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]thiophene-3-carboxamide
CID 121030440
N-[(2S)-2-hydroxypropyl]-N'-[2-(4-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]oxamide
CID 7676251

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2S)-1-hydroxybutan-2-yl]oxamide?
The IUPAC name of N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2S)-1-hydroxybutan-2-yl]oxamide (CID 7424016) is N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2S)-1-hydroxybutan-2-yl]oxamide.
What is the SMILES notation for N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2S)-1-hydroxybutan-2-yl]oxamide?
The canonical SMILES for N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2S)-1-hydroxybutan-2-yl]oxamide is CC[C@@H](CO)NC(=O)C(=O)Nc1c2c(nn1-c1ccc(Cl)cc1)CSC2.
What is the InChIKey of N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2S)-1-hydroxybutan-2-yl]oxamide?
The InChIKey is XGEUFYVFNMBJLD-NSHDSACASA-N. The full InChI is InChI=1S/C17H19ClN4O3S/c1-2-11(7-23)19-16(24)17(25)20-15-13-8-26-9-14(13)21-22(15)12-5-3-10(18)4-6-12/h3-6,11,23H,2,7-9H2,1H3,(H,19,24)(H,20,25)/t11-/m0/s1.
What are the key properties of N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2S)-1-hydroxybutan-2-yl]oxamide?
N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2S)-1-hydroxybutan-2-yl]oxamide has a molecular weight of 394.88 g/mol, XLogP of 2.10, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N'-[(2S)-1-hydroxybutan-2-yl]oxamide is sourced from PubChem (CID 7424016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).