ethyl 4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]benzoate

C22H19N3O3S — CID 1034988

IUPACethyl 4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1
InChIInChI=1S/C22H19N3O3S/c1-3-28-22(27)15-9-11-16(12-10-15)23-20(26)19-13-18-14(2)24-25(21(18)29-19)17-7-5-4-6-8-17/h4-13H,3H2,1-2H3,(H,23,26)
InChIKeyAPRYCGREHFUOSY-UHFFFAOYSA-N
MW405.48 g/mol
LogP4.82
Rot. Bonds5

About ethyl 4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]benzoate

ethyl 4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]benzoate (PubChem CID 1034988) has the molecular formula C22H19N3O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is ethyl 4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]benzoate
PubChem CID1034988
Molecular FormulaC22H19N3O3S
Molecular Weight405.48 g/mol
Exact Mass405.11
IUPAC Nameethyl 4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1
InChIInChI=1S/C22H19N3O3S/c1-3-28-22(27)15-9-11-16(12-10-15)23-20(26)19-13-18-14(2)24-25(21(18)29-19)17-7-5-4-6-8-17/h4-13H,3H2,1-2H3,(H,23,26)
InChIKeyAPRYCGREHFUOSY-UHFFFAOYSA-N
XLogP4.82
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
1-(4-fluorophenyl)-3-methyl-1H-thieno(2,3-c)pyrazole-5-carboxylic acid
CID 2329100
N-(4-ethoxyphenyl)-3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxamide
CID 1907611
2-(diethylamino)ethyl 4-[1-phenyl-3-(thiophen-2-yl)-1H-pyrazole-4-amido]benzoate hydrochloride
CID 16196245
3-methyl-N-(3-methylphenyl)-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxamide
CID 755153
N-(4-acetylphenyl)-3-methyl-1-phenyl-1H-thieno[2,3-c]pyrazole-5-carboxamide
CID 1452121
(2-Amino-2-oxoethyl) 3-methyl-1-[(4-methylphenyl)methyl]thieno[3,2-d]pyrazole-5-carboxylate
CID 2503368
(4-Oxo-1,2,3-benzotriazin-3-yl)methyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2998933
1-(4-Fluorophenyl)-3-methyl-5-thieno[2,3-c]pyrazolecarboxylic acid (2-oxo-3-oxolanyl) ester
CID 2999178
[2-(4-Methylpiperidin-1-yl)-2-oxoethyl] 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2999594

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]benzoate?
The IUPAC name of ethyl 4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]benzoate (CID 1034988) is ethyl 4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]benzoate.
What is the SMILES notation for ethyl 4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]benzoate?
The canonical SMILES for ethyl 4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cc3c(C)nn(-c4ccccc4)c3s2)cc1.
What is the InChIKey of ethyl 4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]benzoate?
The InChIKey is APRYCGREHFUOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O3S/c1-3-28-22(27)15-9-11-16(12-10-15)23-20(26)19-13-18-14(2)24-25(21(18)29-19)17-7-5-4-6-8-17/h4-13H,3H2,1-2H3,(H,23,26).
What are the key properties of ethyl 4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]benzoate?
ethyl 4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]benzoate has a molecular weight of 405.48 g/mol, XLogP of 4.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]benzoate is sourced from PubChem (CID 1034988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).