(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

C21H15N5O3S — CID 2998933

IUPAC(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OCn3nnc4ccccc4c3=O)cc12
InChIInChI=1S/C21H15N5O3S/c1-13-16-11-18(30-20(16)26(23-13)14-7-3-2-4-8-14)21(28)29-12-25-19(27)15-9-5-6-10-17(15)22-24-25/h2-11H,12H2,1H3
InChIKeyVFZOFTPXFMRPBX-UHFFFAOYSA-N
MW417.45 g/mol
LogP3.31
Rot. Bonds4

About (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 2998933) has the molecular formula C21H15N5O3S and a molecular weight of 417.45 g/mol. Its IUPAC name is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID2998933
Molecular FormulaC21H15N5O3S
Molecular Weight417.45 g/mol
Exact Mass417.09
IUPAC Name(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OCn3nnc4ccccc4c3=O)cc12
InChIInChI=1S/C21H15N5O3S/c1-13-16-11-18(30-20(16)26(23-13)14-7-3-2-4-8-14)21(28)29-12-25-19(27)15-9-5-6-10-17(15)22-24-25/h2-11H,12H2,1H3
InChIKeyVFZOFTPXFMRPBX-UHFFFAOYSA-N
XLogP3.31
TPSA91.90 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

Methyl 3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylate
CID 652252
ethyl 3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxylate
CID 678008
3-methyl-1-phenyl-1H-thieno(2,3-c)pyrazole-5-carboxylic acid
CID 802154
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2999594
3-Methyl-1-(4-methylphenyl)thieno[2,3-c]pyrazole-5-carboxylic acid
CID 674051
Ethyl 4-[(1-cyclohexyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)amino]benzoate
CID 57698147
ethyl 4-(3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxamido)benzoate
CID 1034988
[5-(3-Methyl-1-phenyl-1H-thieno[2,3-c]pyrazol-5-yl)-[1,3,4]oxadiazol-2-ylsulfanyl]-acetic acid
CID 1171898
(1,3-Dioxoisoindol-2-yl)methyl 3-methyl-1-phenylthieno[2,3-c]pyrazole-5-carboxylate
CID 1312117
[2-(Methylamino)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[2,3-c]pyrazole-5-carboxylate
CID 2102767
(2-Oxo-2-piperidin-1-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2346824
3-Methyl-1-phenyl-5-thieno[2,3-c]pyrazolecarboxylic acid [2-(butylamino)-2-oxoethyl] ester
CID 2403583

Frequently Asked Questions

What is the IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (CID 2998933) is (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccccc2)c2sc(C(=O)OCn3nnc4ccccc4c3=O)cc12.
What is the InChIKey of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is VFZOFTPXFMRPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15N5O3S/c1-13-16-11-18(30-20(16)26(23-13)14-7-3-2-4-8-14)21(28)29-12-25-19(27)15-9-5-6-10-17(15)22-24-25/h2-11H,12H2,1H3.
What are the key properties of (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
(4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 417.45 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-1,2,3-benzotriazin-3-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 2998933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).