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

C16H18ClN3O2S — CID 4099247

IUPAC4-chloro-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide
SMILESCOc1ccc(-n2nc3c(c2NC(=O)CCCCl)CSC3)cc1
InChIInChI=1S/C16H18ClN3O2S/c1-22-12-6-4-11(5-7-12)20-16(18-15(21)3-2-8-17)13-9-23-10-14(13)19-20/h4-7H,2-3,8-10H2,1H3,(H,18,21)
InChIKeyLXGVYPODYWQUAR-UHFFFAOYSA-N
MW351.86 g/mol
LogP3.59
Rot. Bonds6

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

4-chloro-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide (PubChem CID 4099247) has the molecular formula C16H18ClN3O2S and a molecular weight of 351.86 g/mol. Its IUPAC name is 4-chloro-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide.

Molecular Properties

Compound Name4-chloro-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide
PubChem CID4099247
Molecular FormulaC16H18ClN3O2S
Molecular Weight351.86 g/mol
Exact Mass351.08
IUPAC Name4-chloro-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide
SMILESCOc1ccc(-n2nc3c(c2NC(=O)CCCCl)CSC3)cc1
InChIInChI=1S/C16H18ClN3O2S/c1-22-12-6-4-11(5-7-12)20-16(18-15(21)3-2-8-17)13-9-23-10-14(13)19-20/h4-7H,2-3,8-10H2,1H3,(H,18,21)
InChIKeyLXGVYPODYWQUAR-UHFFFAOYSA-N
XLogP3.59
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
CID 5066507
1-(4-chlorophenyl)-N-[2-(4-methoxyphenyl)-5,5-bis(oxidanylidene)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]cyclopentane-1-carboxamide
CID 4653191
2-ethyl-N-[2-(4-methoxyphenyl)-5-oxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide
CID 2050900
N-(5-oxido-2-phenyl-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)-2-phenoxyacetamide
CID 2160297
2-(4-methoxyphenyl)-N-(5-oxido-2-(o-tolyl)-4,6-dihydro-2H-thieno[3,4-c]pyrazol-3-yl)acetamide
CID 2160308
N-[2-(3-chlorophenyl)-5,5-dioxido-2,6-dihydro-4H-thieno[3,4-c]pyrazol-3-yl]-2-(4-methoxyphenyl)acetamide
CID 3235673
3-chloro-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
CID 3434161
N-(5-oxo-2-phenyl-4,6-dihydrothieno[3,4-c]pyrazol-3-yl)-2-phenoxypropanamide
CID 3531264
N-[2-(4-methoxyphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]-2-phenoxyacetamide
CID 4056438
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4410298
2-bromo-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
CID 5079360
2-(2-fluorophenoxy)-N-[2-(4-methoxyphenyl)-5,5-dioxo-2H,4H,6H-5lambda6-thieno[3,4-c]pyrazol-3-yl]acetamide
CID 24891897

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide?
The IUPAC name of 4-chloro-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide (CID 4099247) is 4-chloro-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide.
What is the SMILES notation for 4-chloro-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide?
The canonical SMILES for 4-chloro-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide is COc1ccc(-n2nc3c(c2NC(=O)CCCCl)CSC3)cc1.
What is the InChIKey of 4-chloro-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide?
The InChIKey is LXGVYPODYWQUAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2S/c1-22-12-6-4-11(5-7-12)20-16(18-15(21)3-2-8-17)13-9-23-10-14(13)19-20/h4-7H,2-3,8-10H2,1H3,(H,18,21).
What are the key properties of 4-chloro-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide?
4-chloro-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide has a molecular weight of 351.86 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(4-methoxyphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]butanamide is sourced from PubChem (CID 4099247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).