(3,3-dimethyl-2-oxobutyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

C19H20N2O3S — CID 2431080

IUPAC(3,3-dimethyl-2-oxobutyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)C(C)(C)C)cc12
InChIInChI=1S/C19H20N2O3S/c1-12-14-10-15(18(23)24-11-16(22)19(2,3)4)25-17(14)21(20-12)13-8-6-5-7-9-13/h5-10H,11H2,1-4H3
InChIKeyJGEBNCMZNOJKRG-UHFFFAOYSA-N
MW356.45 g/mol
LogP4.17
Rot. Bonds4

About (3,3-dimethyl-2-oxobutyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

(3,3-dimethyl-2-oxobutyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 2431080) has the molecular formula C19H20N2O3S and a molecular weight of 356.45 g/mol. Its IUPAC name is (3,3-dimethyl-2-oxobutyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name(3,3-dimethyl-2-oxobutyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID2431080
Molecular FormulaC19H20N2O3S
Molecular Weight356.45 g/mol
Exact Mass356.12
IUPAC Name(3,3-dimethyl-2-oxobutyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)C(C)(C)C)cc12
InChIInChI=1S/C19H20N2O3S/c1-12-14-10-15(18(23)24-11-16(22)19(2,3)4)25-17(14)21(20-12)13-8-6-5-7-9-13/h5-10H,11H2,1-4H3
InChIKeyJGEBNCMZNOJKRG-UHFFFAOYSA-N
XLogP4.17
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.45
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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
1-(4-fluorophenyl)-3-methyl-1H-thieno(2,3-c)pyrazole-5-carboxylic acid
CID 2329100
methyl 1,3-dimethyl-1H-thieno[2,3-c]pyrazole-5-carboxylate
CID 2807378
(3,5-Dimethyl-1,2-oxazol-4-yl)methyl 1-(4-fluorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 2102550
(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
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

Frequently Asked Questions

What is the IUPAC name of (3,3-dimethyl-2-oxobutyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of (3,3-dimethyl-2-oxobutyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (CID 2431080) is (3,3-dimethyl-2-oxobutyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for (3,3-dimethyl-2-oxobutyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for (3,3-dimethyl-2-oxobutyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccccc2)c2sc(C(=O)OCC(=O)C(C)(C)C)cc12.
What is the InChIKey of (3,3-dimethyl-2-oxobutyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is JGEBNCMZNOJKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3S/c1-12-14-10-15(18(23)24-11-16(22)19(2,3)4)25-17(14)21(20-12)13-8-6-5-7-9-13/h5-10H,11H2,1-4H3.
What are the key properties of (3,3-dimethyl-2-oxobutyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
(3,3-dimethyl-2-oxobutyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 356.45 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethyl-2-oxobutyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 2431080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).