4-(3-ethoxycarbonyl-5-thiophen-2-ylpyrazol-1-yl)-5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid

C18H14N4O4S2 — CID 173252420

IUPAC4-(3-ethoxycarbonyl-5-thiophen-2-ylpyrazol-1-yl)-5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid
SMILESCCOC(=O)c1cc(-c2cccs2)n(-c2c(C(=O)O)n[nH]c2-c2cccs2)n1
InChIInChI=1S/C18H14N4O4S2/c1-2-26-18(25)10-9-11(12-5-3-7-27-12)22(21-10)16-14(13-6-4-8-28-13)19-20-15(16)17(23)24/h3-9H,2H2,1H3,(H,19,20)(H,23,24)
InChIKeyQMRJBHNRLJKEBD-UHFFFAOYSA-N
MW414.47 g/mol
LogP3.93
Rot. Bonds6

About 4-(3-ethoxycarbonyl-5-thiophen-2-ylpyrazol-1-yl)-5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid

4-(3-ethoxycarbonyl-5-thiophen-2-ylpyrazol-1-yl)-5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid (PubChem CID 173252420) has the molecular formula C18H14N4O4S2 and a molecular weight of 414.47 g/mol. Its IUPAC name is 4-(3-ethoxycarbonyl-5-thiophen-2-ylpyrazol-1-yl)-5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-ethoxycarbonyl-5-thiophen-2-ylpyrazol-1-yl)-5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid
PubChem CID173252420
Molecular FormulaC18H14N4O4S2
Molecular Weight414.47 g/mol
Exact Mass414.05
IUPAC Name4-(3-ethoxycarbonyl-5-thiophen-2-ylpyrazol-1-yl)-5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid
SMILESCCOC(=O)c1cc(-c2cccs2)n(-c2c(C(=O)O)n[nH]c2-c2cccs2)n1
InChIInChI=1S/C18H14N4O4S2/c1-2-26-18(25)10-9-11(12-5-3-7-27-12)22(21-10)16-14(13-6-4-8-28-13)19-20-15(16)17(23)24/h3-9H,2H2,1H3,(H,19,20)(H,23,24)
InChIKeyQMRJBHNRLJKEBD-UHFFFAOYSA-N
XLogP3.93
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxycarbonyl-5-thiophen-2-ylpyrazol-1-yl)-5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 4-(3-ethoxycarbonyl-5-thiophen-2-ylpyrazol-1-yl)-5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid (CID 173252420) is 4-(3-ethoxycarbonyl-5-thiophen-2-ylpyrazol-1-yl)-5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 4-(3-ethoxycarbonyl-5-thiophen-2-ylpyrazol-1-yl)-5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 4-(3-ethoxycarbonyl-5-thiophen-2-ylpyrazol-1-yl)-5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid is CCOC(=O)c1cc(-c2cccs2)n(-c2c(C(=O)O)n[nH]c2-c2cccs2)n1.
What is the InChIKey of 4-(3-ethoxycarbonyl-5-thiophen-2-ylpyrazol-1-yl)-5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid?
The InChIKey is QMRJBHNRLJKEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N4O4S2/c1-2-26-18(25)10-9-11(12-5-3-7-27-12)22(21-10)16-14(13-6-4-8-28-13)19-20-15(16)17(23)24/h3-9H,2H2,1H3,(H,19,20)(H,23,24).
What are the key properties of 4-(3-ethoxycarbonyl-5-thiophen-2-ylpyrazol-1-yl)-5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid?
4-(3-ethoxycarbonyl-5-thiophen-2-ylpyrazol-1-yl)-5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid has a molecular weight of 414.47 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxycarbonyl-5-thiophen-2-ylpyrazol-1-yl)-5-thiophen-2-yl-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 173252420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).