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

C17H23N3O3S — CID 122118137

IUPAC5-methyl-1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2cc3c(C(C)C)nn(C)c3s2)C1
InChIInChI=1S/C17H23N3O3S/c1-9(2)14-12-6-13(24-16(12)19(4)18-14)15(21)20-7-10(3)5-11(8-20)17(22)23/h6,9-11H,5,7-8H2,1-4H3,(H,22,23)
InChIKeyBQNKCTFMDXGPPZ-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.94
Rot. Bonds3

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

5-methyl-1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid (PubChem CID 122118137) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 5-methyl-1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name5-methyl-1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid
PubChem CID122118137
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name5-methyl-1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid
SMILESCC1CC(C(=O)O)CN(C(=O)c2cc3c(C(C)C)nn(C)c3s2)C1
InChIInChI=1S/C17H23N3O3S/c1-9(2)14-12-6-13(24-16(12)19(4)18-14)15(21)20-7-10(3)5-11(8-20)17(22)23/h6,9-11H,5,7-8H2,1-4H3,(H,22,23)
InChIKeyBQNKCTFMDXGPPZ-UHFFFAOYSA-N
XLogP2.94
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-dimethylthieno[3,2-d]pyrazole-5-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122118960
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazol-5-yl)methanone;hydrochloride
CID 120746178
(3-aminopiperidin-1-yl)-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazol-5-yl)methanone
CID 119380024
2-[1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)piperidin-4-yl]acetic acid
CID 119178061
cis-(1S,3R)-3-[(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)amino]cyclopentane-1-carboxylic acid
CID 120675311
(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazol-5-yl)-piperazin-1-ylmethanone;hydrochloride
CID 119402426
1,4-diazepan-1-yl-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazol-5-yl)methanone;hydrochloride
CID 119416965
(4-amino-3,3-dimethylpiperidin-1-yl)-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazol-5-yl)methanone;hydrochloride
CID 120814021
1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169069
1-[2-(diethylamino)thieno[2,3-d][1,3]thiazole-5-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122117790
1-(5-chlorothiophene-2-carbonyl)-5-methylpiperidine-3-carboxylic acid
CID 122119428
[(3R)-3-methylpiperidin-1-yl]-[1-methyl-3-(trifluoromethyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 29096522

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid?
The IUPAC name of 5-methyl-1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid (CID 122118137) is 5-methyl-1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for 5-methyl-1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for 5-methyl-1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid is CC1CC(C(=O)O)CN(C(=O)c2cc3c(C(C)C)nn(C)c3s2)C1.
What is the InChIKey of 5-methyl-1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid?
The InChIKey is BQNKCTFMDXGPPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-9(2)14-12-6-13(24-16(12)19(4)18-14)15(21)20-7-10(3)5-11(8-20)17(22)23/h6,9-11H,5,7-8H2,1-4H3,(H,22,23).
What are the key properties of 5-methyl-1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid?
5-methyl-1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid has a molecular weight of 349.46 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 122118137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).