methyl (2S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)pyrrolidine-2-carboxylate

C19H19N3O3S — CID 95139926

IUPACmethyl (2S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1cc2c(C)nn(-c3ccccc3)c2s1
InChIInChI=1S/C19H19N3O3S/c1-12-14-11-16(17(23)21-10-6-9-15(21)19(24)25-2)26-18(14)22(20-12)13-7-4-3-5-8-13/h3-5,7-8,11,15H,6,9-10H2,1-2H3/t15-/m0/s1
InChIKeyIBLKWXVKMYVOLJ-HNNXBMFYSA-N
MW369.45 g/mol
LogP3.17
Rot. Bonds3

About methyl (2S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)pyrrolidine-2-carboxylate

methyl (2S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)pyrrolidine-2-carboxylate (PubChem CID 95139926) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is methyl (2S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)pyrrolidine-2-carboxylate
PubChem CID95139926
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Namemethyl (2S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCN1C(=O)c1cc2c(C)nn(-c3ccccc3)c2s1
InChIInChI=1S/C19H19N3O3S/c1-12-14-11-16(17(23)21-10-6-9-15(21)19(24)25-2)26-18(14)22(20-12)13-7-4-3-5-8-13/h3-5,7-8,11,15H,6,9-10H2,1-2H3/t15-/m0/s1
InChIKeyIBLKWXVKMYVOLJ-HNNXBMFYSA-N
XLogP3.17
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355588
azepan-1-yl-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 939101
(2S)-1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119365116
methyl 1-[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylate
CID 112809189
(3S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid
CID 68819817
methyl 4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclohexane-1-carboxylate
CID 66819290
N-methyl-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-4-carboxamide
CID 42408226
(4-benzylpiperidin-1-yl)-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 2021812
(2S,4R)-4-amino-N-methyl-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)pyrrolidine-2-carboxamide
CID 56715388
(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-morpholin-4-ylmethanone
CID 617776
3-methyl-N'-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1-phenylthieno[3,2-d]pyrazole-5-carbohydrazide
CID 3226614
[4-[(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclohexyl]carbamic acid
CID 66819242

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)pyrrolidine-2-carboxylate (CID 95139926) is methyl (2S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CCCN1C(=O)c1cc2c(C)nn(-c3ccccc3)c2s1.
What is the InChIKey of methyl (2S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)pyrrolidine-2-carboxylate?
The InChIKey is IBLKWXVKMYVOLJ-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-12-14-11-16(17(23)21-10-6-9-15(21)19(24)25-2)26-18(14)22(20-12)13-7-4-3-5-8-13/h3-5,7-8,11,15H,6,9-10H2,1-2H3/t15-/m0/s1.
What are the key properties of methyl (2S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)pyrrolidine-2-carboxylate?
methyl (2S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)pyrrolidine-2-carboxylate has a molecular weight of 369.45 g/mol, XLogP of 3.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 95139926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).