4-chloro-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide

C17H20ClN3OS — CID 4580976

IUPAC4-chloro-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)CCCCl)CSC3)c(C)c1
InChIInChI=1S/C17H20ClN3OS/c1-11-5-6-15(12(2)8-11)21-17(19-16(22)4-3-7-18)13-9-23-10-14(13)20-21/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,19,22)
InChIKeyPDAMULLNVJLSNH-UHFFFAOYSA-N
MW349.89 g/mol
LogP4.19
Rot. Bonds5

About 4-chloro-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide

4-chloro-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide (PubChem CID 4580976) has the molecular formula C17H20ClN3OS and a molecular weight of 349.89 g/mol. Its IUPAC name is 4-chloro-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide
PubChem CID4580976
Molecular FormulaC17H20ClN3OS
Molecular Weight349.89 g/mol
Exact Mass349.10
IUPAC Name4-chloro-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide
SMILESCc1ccc(-n2nc3c(c2NC(=O)CCCCl)CSC3)c(C)c1
InChIInChI=1S/C17H20ClN3OS/c1-11-5-6-15(12(2)8-11)21-17(19-16(22)4-3-7-18)13-9-23-10-14(13)20-21/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,19,22)
InChIKeyPDAMULLNVJLSNH-UHFFFAOYSA-N
XLogP4.19
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.89
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-chloro-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-ethoxyacetamide
CID 7200131
N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-phenylphenyl)acetamide
CID 40868854
N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]pyridine-4-carboxamide
CID 121030645
N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(2-fluorophenoxy)acetamide
CID 7484550
N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 7685439
N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-4-methylthiophene-2-carboxamide
CID 121030652
N'-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(2S)-2-hydroxypropyl]oxamide
CID 7685378
N'-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(2R)-2-hydroxypropyl]oxamide
CID 7685377
N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
CID 5048533
N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-(4-methylpiperazin-4-ium-1-yl)-2-oxoacetamide
CID 7685453
(2S)-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxypropanamide
CID 7031846
N'-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-N-[(1R,2R)-2-methylcyclohexyl]oxamide
CID 7685420

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide?
The IUPAC name of 4-chloro-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide (CID 4580976) is 4-chloro-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide.
What is the SMILES notation for 4-chloro-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide?
The canonical SMILES for 4-chloro-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide is Cc1ccc(-n2nc3c(c2NC(=O)CCCCl)CSC3)c(C)c1.
What is the InChIKey of 4-chloro-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide?
The InChIKey is PDAMULLNVJLSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3OS/c1-11-5-6-15(12(2)8-11)21-17(19-16(22)4-3-7-18)13-9-23-10-14(13)20-21/h5-6,8H,3-4,7,9-10H2,1-2H3,(H,19,22).
What are the key properties of 4-chloro-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide?
4-chloro-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide has a molecular weight of 349.89 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(2,4-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide is sourced from PubChem (CID 4580976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).