1-benzyl-3-butylthieno[2,3-c]pyrazole-5-carboxylic acid

C17H18N2O2S — CID 82184016

IUPAC1-benzyl-3-butylthieno[2,3-c]pyrazole-5-carboxylic acid
SMILESCCCCc1nn(Cc2ccccc2)c2sc(C(=O)O)cc12
InChIInChI=1S/C17H18N2O2S/c1-2-3-9-14-13-10-15(17(20)21)22-16(13)19(18-14)11-12-7-5-4-6-8-12/h4-8,10H,2-3,9,11H2,1H3,(H,20,21)
InChIKeyAQWTYPIPVVYRDX-UHFFFAOYSA-N
MW314.41 g/mol
LogP4.19
Rot. Bonds6

About 1-benzyl-3-butylthieno[2,3-c]pyrazole-5-carboxylic acid

1-benzyl-3-butylthieno[2,3-c]pyrazole-5-carboxylic acid (PubChem CID 82184016) has the molecular formula C17H18N2O2S and a molecular weight of 314.41 g/mol. Its IUPAC name is 1-benzyl-3-butylthieno[2,3-c]pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-butylthieno[2,3-c]pyrazole-5-carboxylic acid
PubChem CID82184016
Molecular FormulaC17H18N2O2S
Molecular Weight314.41 g/mol
Exact Mass314.11
IUPAC Name1-benzyl-3-butylthieno[2,3-c]pyrazole-5-carboxylic acid
SMILESCCCCc1nn(Cc2ccccc2)c2sc(C(=O)O)cc12
InChIInChI=1S/C17H18N2O2S/c1-2-3-9-14-13-10-15(17(20)21)22-16(13)19(18-14)11-12-7-5-4-6-8-12/h4-8,10H,2-3,9,11H2,1H3,(H,20,21)
InChIKeyAQWTYPIPVVYRDX-UHFFFAOYSA-N
XLogP4.19
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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-(3-chlorophenyl)-3-propylthieno[2,3-c]pyrazole-5-carboxylic acid
CID 43328358
1-(1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carbonyl)-4-hydroxypiperidine-4-carboxylic acid
CID 120528241
3-ethyl-1-(3-methylbutyl)thieno[2,3-c]pyrazole-5-carboxylic acid
CID 61415382
ethyl 1-benzyl-3-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 59986502
azocan-1-yl-(1-benzyl-3-methylthieno[3,2-d]pyrazol-5-yl)methanone
CID 8502494
1-benzyl-N-[4-(diethylamino)-4-oxobutyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 112842193
1-benzyl-N-[2-(diethylamino)ethyl]-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 17442326
N-(2-benzamidoethyl)-1-benzyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 24659947
1-benzyl-N-[2-(tert-butylamino)-2-oxoethyl]-N-ethyl-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 2458708
1-benzyl-3-methyl-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylthieno[3,2-d]pyrazole-5-carboxamide
CID 38676792

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-butylthieno[2,3-c]pyrazole-5-carboxylic acid?
The IUPAC name of 1-benzyl-3-butylthieno[2,3-c]pyrazole-5-carboxylic acid (CID 82184016) is 1-benzyl-3-butylthieno[2,3-c]pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-butylthieno[2,3-c]pyrazole-5-carboxylic acid?
The canonical SMILES for 1-benzyl-3-butylthieno[2,3-c]pyrazole-5-carboxylic acid is CCCCc1nn(Cc2ccccc2)c2sc(C(=O)O)cc12.
What is the InChIKey of 1-benzyl-3-butylthieno[2,3-c]pyrazole-5-carboxylic acid?
The InChIKey is AQWTYPIPVVYRDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2S/c1-2-3-9-14-13-10-15(17(20)21)22-16(13)19(18-14)11-12-7-5-4-6-8-12/h4-8,10H,2-3,9,11H2,1H3,(H,20,21).
What are the key properties of 1-benzyl-3-butylthieno[2,3-c]pyrazole-5-carboxylic acid?
1-benzyl-3-butylthieno[2,3-c]pyrazole-5-carboxylic acid has a molecular weight of 314.41 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-butylthieno[2,3-c]pyrazole-5-carboxylic acid is sourced from PubChem (CID 82184016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).