1-(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid

C20H21N3O4S — CID 120528241

IUPAC1-(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
SMILESCc1nn(Cc2ccccc2)c2sc(C(=O)N3CCC(O)(C(=O)O)CC3)cc12
InChIInChI=1S/C20H21N3O4S/c1-13-15-11-16(17(24)22-9-7-20(27,8-10-22)19(25)26)28-18(15)23(21-13)12-14-5-3-2-4-6-14/h2-6,11,27H,7-10,12H2,1H3,(H,25,26)
InChIKeyCEVPDGUQDMJDLK-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.51
Rot. Bonds4

About 1-(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid

1-(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid (PubChem CID 120528241) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 1-(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
PubChem CID120528241
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name1-(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
SMILESCc1nn(Cc2ccccc2)c2sc(C(=O)N3CCC(O)(C(=O)O)CC3)cc12
InChIInChI=1S/C20H21N3O4S/c1-13-15-11-16(17(24)22-9-7-20(27,8-10-22)19(25)26)28-18(15)23(21-13)12-14-5-3-2-4-6-14/h2-6,11,27H,7-10,12H2,1H3,(H,25,26)
InChIKeyCEVPDGUQDMJDLK-UHFFFAOYSA-N
XLogP2.51
TPSA95.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

azocan-1-yl-(1-benzyl-3-methylthieno[3,2-d]pyrazol-5-yl)methanone
CID 8502494
N-[1-(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)piperidin-4-yl]cyclopropanecarboxamide
CID 112822529
[1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]-pyrrolidin-1-ylmethanone
CID 27670273
(3-aminopiperidin-1-yl)-(1-benzyl-3-methylthieno[3,2-d]pyrazol-5-yl)methanone
CID 119380770
azetidin-1-yl-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
CID 17423880
1-benzyl-N-cyclopentyl-N-cyclopropyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 112818382
(4-ethylpiperazin-1-yl)-[1-[(4-fluorophenyl)methyl]-3-methylthieno[3,2-d]pyrazol-5-yl]methanone
CID 17458444
1-[(4-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid
CID 4985598
1-[(4-bromophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carboxylic acid
CID 63276725
1-benzyl-N-(4,5-dihydro-1,3-thiazol-2-yl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 17440886
(4-benzylpiperazin-1-yl)-[3-methyl-1-(4-methylphenyl)thieno[3,2-d]pyrazol-5-yl]methanone
CID 2022815
N-(2-benzamidoethyl)-1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 24659947

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid?
The IUPAC name of 1-(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid (CID 120528241) is 1-(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid?
The canonical SMILES for 1-(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid is Cc1nn(Cc2ccccc2)c2sc(C(=O)N3CCC(O)(C(=O)O)CC3)cc12.
What is the InChIKey of 1-(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid?
The InChIKey is CEVPDGUQDMJDLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-13-15-11-16(17(24)22-9-7-20(27,8-10-22)19(25)26)28-18(15)23(21-13)12-14-5-3-2-4-6-14/h2-6,11,27H,7-10,12H2,1H3,(H,25,26).
What are the key properties of 1-(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid?
1-(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid has a molecular weight of 399.47 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 120528241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).