4-chloro-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide

C20H18ClN3OS — CID 3323330

IUPAC4-chloro-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESCc1cc(C)cc(-n2nc3c(c2NC(=O)c2ccc(Cl)cc2)CSC3)c1
InChIInChI=1S/C20H18ClN3OS/c1-12-7-13(2)9-16(8-12)24-19(17-10-26-11-18(17)23-24)22-20(25)14-3-5-15(21)6-4-14/h3-9H,10-11H2,1-2H3,(H,22,25)
InChIKeyYSPIPYBWIYVFQH-UHFFFAOYSA-N
MW383.90 g/mol
LogP5.14
Rot. Bonds3

About 4-chloro-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide

4-chloro-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (PubChem CID 3323330) has the molecular formula C20H18ClN3OS and a molecular weight of 383.90 g/mol. Its IUPAC name is 4-chloro-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
PubChem CID3323330
Molecular FormulaC20H18ClN3OS
Molecular Weight383.90 g/mol
Exact Mass383.09
IUPAC Name4-chloro-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide
SMILESCc1cc(C)cc(-n2nc3c(c2NC(=O)c2ccc(Cl)cc2)CSC3)c1
InChIInChI=1S/C20H18ClN3OS/c1-12-7-13(2)9-16(8-12)24-19(17-10-26-11-18(17)23-24)22-20(25)14-3-5-15(21)6-4-14/h3-9H,10-11H2,1-2H3,(H,22,25)
InChIKeyYSPIPYBWIYVFQH-UHFFFAOYSA-N
XLogP5.14
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.90
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The IUPAC name of 4-chloro-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide (CID 3323330) is 4-chloro-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The canonical SMILES for 4-chloro-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is Cc1cc(C)cc(-n2nc3c(c2NC(=O)c2ccc(Cl)cc2)CSC3)c1.
What is the InChIKey of 4-chloro-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
The InChIKey is YSPIPYBWIYVFQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3OS/c1-12-7-13(2)9-16(8-12)24-19(17-10-26-11-18(17)23-24)22-20(25)14-3-5-15(21)6-4-14/h3-9H,10-11H2,1-2H3,(H,22,25).
What are the key properties of 4-chloro-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide?
4-chloro-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide has a molecular weight of 383.90 g/mol, XLogP of 5.14, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(3,5-dimethylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]benzamide is sourced from PubChem (CID 3323330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).