4-(4-chlorophenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

C20H18ClN3OS — CID 135546837

IUPAC4-(4-chlorophenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1ccccc1-n1nc(C)c2c1NC(=O)CSC2c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3OS/c1-12-5-3-4-6-16(12)24-20-18(13(2)23-24)19(26-11-17(25)22-20)14-7-9-15(21)10-8-14/h3-10,19H,11H2,1-2H3,(H,22,25)
InChIKeyZUZAJHPABBOFKW-UHFFFAOYSA-N
MW383.90 g/mol
LogP4.92
Rot. Bonds2

About 4-(4-chlorophenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one

4-(4-chlorophenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (PubChem CID 135546837) has the molecular formula C20H18ClN3OS and a molecular weight of 383.90 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
PubChem CID135546837
Molecular FormulaC20H18ClN3OS
Molecular Weight383.90 g/mol
Exact Mass383.09
IUPAC Name4-(4-chlorophenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
SMILESCc1ccccc1-n1nc(C)c2c1NC(=O)CSC2c1ccc(Cl)cc1
InChIInChI=1S/C20H18ClN3OS/c1-12-5-3-4-6-16(12)24-20-18(13(2)23-24)19(26-11-17(25)22-20)14-7-9-15(21)10-8-14/h3-10,19H,11H2,1-2H3,(H,22,25)
InChIKeyZUZAJHPABBOFKW-UHFFFAOYSA-N
XLogP4.92
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.90
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(4-chlorophenyl)acetamide
CID 11046825
1-(3-Chlorophenyl)-3-[2-(3-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]urea
CID 2046509
3-Methyl-1-(2-methylphenyl)-4-[2-(trifluoromethyl)phenyl]-1H,4H,6H,7H,8H-pyrazolo[3,4-E][1,4]thiazepin-7-one
CID 135546836
4-[4-(Dimethylamino)phenyl]-3-methyl-1-(2-methylphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-E][1,4]thiazepin-7-one
CID 135546839
(4R,6S)-3,6-dimethyl-1-(2-methylphenyl)-4-(4-phenylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136254243
N-[2-(4-chlorophenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]acetamide
CID 4305987
3-chloro-N-[2-(2-methylphenyl)-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
CID 5078546
Mls003115924
CID 329653
N-[3-(4-chlorophenyl)-1-phenyl-1H-pyrazol-5-yl]acetamide
CID 701998
1-(4-Ethylphenyl)-3-methyl-4-(2-methylphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-E][1,4]thiazepin-7-one
CID 135546828
4-(2-Chlorophenyl)-3-methyl-1-(3-methylphenyl)-1H,4H,6H,7H,8H-pyrazolo[3,4-E][1,4]thiazepin-7-one
CID 135546833
(4R,6S)-3,6-dimethyl-1-(2-methylphenyl)-4-(4-thiophen-3-ylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one
CID 136254237

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The IUPAC name of 4-(4-chlorophenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one (CID 135546837) is 4-(4-chlorophenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one.
What is the SMILES notation for 4-(4-chlorophenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The canonical SMILES for 4-(4-chlorophenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is Cc1ccccc1-n1nc(C)c2c1NC(=O)CSC2c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
The InChIKey is ZUZAJHPABBOFKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN3OS/c1-12-5-3-4-6-16(12)24-20-18(13(2)23-24)19(26-11-17(25)22-20)14-7-9-15(21)10-8-14/h3-10,19H,11H2,1-2H3,(H,22,25).
What are the key properties of 4-(4-chlorophenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one?
4-(4-chlorophenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one has a molecular weight of 383.90 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-methyl-1-(2-methylphenyl)-4,8-dihydropyrazolo[5,4-e][1,4]thiazepin-7-one is sourced from PubChem (CID 135546837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).