2-[5-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]pyrazol-1-yl]acetic acid

C17H19N3O7S — CID 19482359

IUPAC2-[5-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]pyrazol-1-yl]acetic acid
SMILESCCOC(=O)c1sc(NC(=O)c2ccnn2CC(=O)O)c(C(=O)OCC)c1C
InChIInChI=1S/C17H19N3O7S/c1-4-26-16(24)12-9(3)13(17(25)27-5-2)28-15(12)19-14(23)10-6-7-18-20(10)8-11(21)22/h6-7H,4-5,8H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyMJVXOJNUQJPZAJ-UHFFFAOYSA-N
MW409.42 g/mol
LogP1.94
Rot. Bonds8

About 2-[5-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]pyrazol-1-yl]acetic acid

2-[5-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]pyrazol-1-yl]acetic acid (PubChem CID 19482359) has the molecular formula C17H19N3O7S and a molecular weight of 409.42 g/mol. Its IUPAC name is 2-[5-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]pyrazol-1-yl]acetic acid
PubChem CID19482359
Molecular FormulaC17H19N3O7S
Molecular Weight409.42 g/mol
Exact Mass409.09
IUPAC Name2-[5-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]pyrazol-1-yl]acetic acid
SMILESCCOC(=O)c1sc(NC(=O)c2ccnn2CC(=O)O)c(C(=O)OCC)c1C
InChIInChI=1S/C17H19N3O7S/c1-4-26-16(24)12-9(3)13(17(25)27-5-2)28-15(12)19-14(23)10-6-7-18-20(10)8-11(21)22/h6-7H,4-5,8H2,1-3H3,(H,19,23)(H,21,22)
InChIKeyMJVXOJNUQJPZAJ-UHFFFAOYSA-N
XLogP1.94
TPSA136.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

diethyl 5-[(2-ethylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19475277
2-[5-[(5-methoxycarbonyl-4-methyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19482401
diethyl 3-methyl-5-[(2-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 995667
3-[5-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490036
2-[2-[(5-ethoxycarbonyl-3-methoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485423
2-O-ethyl 4-O-methyl 3-methyl-5-[(2-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 995658
3-[5-[(5-methoxycarbonyl-4-methyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490048
2-[2-[(5-acetyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19485425
2-[5-[(5-ethoxycarbonyl-4-methyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19485908
2-O-ethyl 4-O-propyl 5-[[2-(difluoromethyl)pyrazole-3-carbonyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 19506779
2-[5-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19485897
diethyl 5-[[4-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]benzoyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 5050766

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]pyrazol-1-yl]acetic acid (CID 19482359) is 2-[5-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]pyrazol-1-yl]acetic acid is CCOC(=O)c1sc(NC(=O)c2ccnn2CC(=O)O)c(C(=O)OCC)c1C.
What is the InChIKey of 2-[5-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]pyrazol-1-yl]acetic acid?
The InChIKey is MJVXOJNUQJPZAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O7S/c1-4-26-16(24)12-9(3)13(17(25)27-5-2)28-15(12)19-14(23)10-6-7-18-20(10)8-11(21)22/h6-7H,4-5,8H2,1-3H3,(H,19,23)(H,21,22).
What are the key properties of 2-[5-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]pyrazol-1-yl]acetic acid?
2-[5-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]pyrazol-1-yl]acetic acid has a molecular weight of 409.42 g/mol, XLogP of 1.94, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]pyrazol-1-yl]acetic acid is sourced from PubChem (CID 19482359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).