4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid

C16H11ClN2O4S — CID 70102637

IUPAC4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(-c2cccs2)c1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C16H11ClN2O4S/c17-10-6-12-11(22-7-23-12)5-8(10)4-9-14(13-2-1-3-24-13)18-19-15(9)16(20)21/h1-3,5-6H,4,7H2,(H,18,19)(H,20,21)
InChIKeyWIPYMYXMQSZUCX-UHFFFAOYSA-N
MW362.79 g/mol
LogP3.81
Rot. Bonds4

About 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid

4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid (PubChem CID 70102637) has the molecular formula C16H11ClN2O4S and a molecular weight of 362.79 g/mol. Its IUPAC name is 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid
PubChem CID70102637
Molecular FormulaC16H11ClN2O4S
Molecular Weight362.79 g/mol
Exact Mass362.01
IUPAC Name4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid
SMILESO=C(O)c1n[nH]c(-c2cccs2)c1Cc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C16H11ClN2O4S/c17-10-6-12-11(22-7-23-12)5-8(10)4-9-14(13-2-1-3-24-13)18-19-15(9)16(20)21/h1-3,5-6H,4,7H2,(H,18,19)(H,20,21)
InChIKeyWIPYMYXMQSZUCX-UHFFFAOYSA-N
XLogP3.81
TPSA84.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.79
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(3-amino-5-thiophen-2-yl-1H-pyrazol-4-yl)-N-methylacetamide
CID 99992879
4-(3-ethoxycarbonyl-5-thiophen-2-ylpyrazol-1-yl)-5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid
CID 173252420
1-(1,3-benzodioxol-5-yl)-2-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 9361259
2-(8-methyl-6-thiophen-2-yl-[1,3]dioxolo[4,5-g]quinolin-7-yl)acetic acid
CID 18073411
1-[[4-(carboxymethyl)phenyl]methyl]-4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-phenylpyrazole-5-carboxylic acid
CID 54486896
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-methyl-3-thiophen-2-ylpyrazol-5-yl)methanone
CID 3981821
2-(3-thiophen-2-yl-1H-pyrazol-5-yl)acetic acid
CID 14911019
2-(7-chloro-2-thiophen-2-yl-1H-indol-3-yl)acetic acid
CID 43381492
5-(3,5-dichlorophenyl)-2-thiophen-2-yl-1,3-oxazole-4-carboxylic acid
CID 29271509
N-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
CID 55791866
1,3-benzodioxol-5-yl-[4-[(4-thiophen-2-yl-1,3-thiazol-2-yl)methyl]piperazin-1-yl]methanone;hydrochloride
CID 71780263
4-chloro-5-(3-methylthiophen-2-yl)-1H-pyrazole-3-carboxylic acid
CID 116858463

Frequently Asked Questions

What is the IUPAC name of 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid (CID 70102637) is 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid is O=C(O)c1n[nH]c(-c2cccs2)c1Cc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid?
The InChIKey is WIPYMYXMQSZUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClN2O4S/c17-10-6-12-11(22-7-23-12)5-8(10)4-9-14(13-2-1-3-24-13)18-19-15(9)16(20)21/h1-3,5-6H,4,7H2,(H,18,19)(H,20,21).
What are the key properties of 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid?
4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid has a molecular weight of 362.79 g/mol, XLogP of 3.81, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 70102637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).