(8S)-3-(4-chlorophenyl)-2-ethyl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one

C21H17ClN4OS — CID 26182853

IUPAC(8S)-3-(4-chlorophenyl)-2-ethyl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
SMILESCCc1nn2c3c(nnc2c1-c1ccc(Cl)cc1)C(=O)C[C@@H](c1cccs1)C3
InChIInChI=1S/C21H17ClN4OS/c1-2-15-19(12-5-7-14(22)8-6-12)21-24-23-20-16(26(21)25-15)10-13(11-17(20)27)18-4-3-9-28-18/h3-9,13H,2,10-11H2,1H3/t13-/m0/s1
InChIKeyZUIWDWILIALYEC-ZDUSSCGKSA-N
MW408.91 g/mol
LogP4.98
Rot. Bonds3

About (8S)-3-(4-chlorophenyl)-2-ethyl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one

(8S)-3-(4-chlorophenyl)-2-ethyl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one (PubChem CID 26182853) has the molecular formula C21H17ClN4OS and a molecular weight of 408.91 g/mol. Its IUPAC name is (8S)-3-(4-chlorophenyl)-2-ethyl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one.

Molecular Properties

Compound Name(8S)-3-(4-chlorophenyl)-2-ethyl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
PubChem CID26182853
Molecular FormulaC21H17ClN4OS
Molecular Weight408.91 g/mol
Exact Mass408.08
IUPAC Name(8S)-3-(4-chlorophenyl)-2-ethyl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
SMILESCCc1nn2c3c(nnc2c1-c1ccc(Cl)cc1)C(=O)C[C@@H](c1cccs1)C3
InChIInChI=1S/C21H17ClN4OS/c1-2-15-19(12-5-7-14(22)8-6-12)21-24-23-20-16(26(21)25-15)10-13(11-17(20)27)18-4-3-9-28-18/h3-9,13H,2,10-11H2,1H3/t13-/m0/s1
InChIKeyZUIWDWILIALYEC-ZDUSSCGKSA-N
XLogP4.98
TPSA60.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.91
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(8R)-2-ethyl-3-(4-fluorophenyl)-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
CID 26182870
3-(4-fluorophenyl)-2-propan-2-yl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
CID 16584318
8-(3-chlorophenyl)-2-(methoxymethyl)-3-phenyl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
CID 16585169
3-(3-chlorophenyl)-2-ethyl-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66504132
3-(3-chlorophenyl)-8-(3,4-dimethoxyphenyl)-2-(methoxymethyl)-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
CID 16584284
(8R)-3-(4-fluorophenyl)-8-(2-hydroxyphenyl)-2-methyl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
CID 26182796
3-(3-chlorophenyl)-2-(methoxymethyl)-6-thiophen-2-yl-6,7-dihydro-5H-pyrazolo[5,1-b]quinazolin-8-one
CID 66504133
(8R)-3-(4-fluorophenyl)-8-(furan-2-yl)-2-methyl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one
CID 26182804
3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-7-ethyl-8-(4-methoxyphenyl)pyrazolo[5,1-c][1,2,4]triazin-4-amine
CID 66502906
1-[5-(4-chlorophenyl)-3-thiophen-2-yl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 18359788
5-(4-chlorophenyl)-11-[(1R,2R,3S)-2,3-dimethylcyclohexyl]-4-ethyl-2,3,7,8,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7,12-pentaen-10-one
CID 124908039
ethyl 8-(4-chlorophenyl)-7-ethyl-4-[(4-methylphenyl)sulfanylmethyl]pyrazolo[5,1-c][1,2,4]triazine-3-carboxylate
CID 17035637

Frequently Asked Questions

What is the IUPAC name of (8S)-3-(4-chlorophenyl)-2-ethyl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?
The IUPAC name of (8S)-3-(4-chlorophenyl)-2-ethyl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one (CID 26182853) is (8S)-3-(4-chlorophenyl)-2-ethyl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one.
What is the SMILES notation for (8S)-3-(4-chlorophenyl)-2-ethyl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?
The canonical SMILES for (8S)-3-(4-chlorophenyl)-2-ethyl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one is CCc1nn2c3c(nnc2c1-c1ccc(Cl)cc1)C(=O)C[C@@H](c1cccs1)C3.
What is the InChIKey of (8S)-3-(4-chlorophenyl)-2-ethyl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?
The InChIKey is ZUIWDWILIALYEC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H17ClN4OS/c1-2-15-19(12-5-7-14(22)8-6-12)21-24-23-20-16(26(21)25-15)10-13(11-17(20)27)18-4-3-9-28-18/h3-9,13H,2,10-11H2,1H3/t13-/m0/s1.
What are the key properties of (8S)-3-(4-chlorophenyl)-2-ethyl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one?
(8S)-3-(4-chlorophenyl)-2-ethyl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one has a molecular weight of 408.91 g/mol, XLogP of 4.98, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-3-(4-chlorophenyl)-2-ethyl-8-thiophen-2-yl-8,9-dihydro-7H-pyrazolo[5,1-c][1,2,4]benzotriazin-6-one is sourced from PubChem (CID 26182853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).