(3S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid

C19H19N3O3S — CID 68819817

IUPAC(3S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)N3CCC[C@H](C(=O)O)C3)cc12
InChIInChI=1S/C19H19N3O3S/c1-12-15-10-16(17(23)21-9-5-6-13(11-21)19(24)25)26-18(15)22(20-12)14-7-3-2-4-8-14/h2-4,7-8,10,13H,5-6,9,11H2,1H3,(H,24,25)/t13-/m0/s1
InChIKeyPKBHPSOWDAUKON-ZDUSSCGKSA-N
MW369.45 g/mol
LogP3.33
Rot. Bonds3

About (3S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid

(3S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid (PubChem CID 68819817) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is (3S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid
PubChem CID68819817
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC Name(3S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid
SMILESCc1nn(-c2ccccc2)c2sc(C(=O)N3CCC[C@H](C(=O)O)C3)cc12
InChIInChI=1S/C19H19N3O3S/c1-12-15-10-16(17(23)21-9-5-6-13(11-21)19(24)25)26-18(15)22(20-12)14-7-3-2-4-8-14/h2-4,7-8,10,13H,5-6,9,11H2,1H3,(H,24,25)/t13-/m0/s1
InChIKeyPKBHPSOWDAUKON-ZDUSSCGKSA-N
XLogP3.33
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

azepan-1-yl-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 939101
N-methyl-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-4-carboxamide
CID 42408226
(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119577410
(4-methyl-1,4-diazepan-4-ium-1-yl)-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 2097564
(2,6-dimethylmorpholin-4-yl)-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 4083726
(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)-morpholin-4-ylmethanone
CID 617776
(4-benzylpiperidin-1-yl)-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 2021812
methyl (2S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)pyrrolidine-2-carboxylate
CID 95139926
(2-hydroxyphenyl)-[4-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)piperazin-1-yl]methanone
CID 60510046
(3aS,6aR)-2-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120683199
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 8664430
[4-(4-methoxyphenyl)piperazin-1-yl]-(3-methyl-1-phenylthieno[3,2-d]pyrazol-5-yl)methanone
CID 138994139

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid (CID 68819817) is (3S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid is Cc1nn(-c2ccccc2)c2sc(C(=O)N3CCC[C@H](C(=O)O)C3)cc12.
What is the InChIKey of (3S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is PKBHPSOWDAUKON-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H19N3O3S/c1-12-15-10-16(17(23)21-9-5-6-13(11-21)19(24)25)26-18(15)22(20-12)14-7-3-2-4-8-14/h2-4,7-8,10,13H,5-6,9,11H2,1H3,(H,24,25)/t13-/m0/s1.
What are the key properties of (3S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid?
(3S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 369.45 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 68819817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).