3-[5-[(5-methoxycarbonyl-4-methyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid

C18H21N3O7S — CID 19490048

IUPAC3-[5-[(5-methoxycarbonyl-4-methyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCCCOC(=O)c1c(NC(=O)c2ccnn2CCC(=O)O)sc(C(=O)OC)c1C
InChIInChI=1S/C18H21N3O7S/c1-4-9-28-17(25)13-10(2)14(18(26)27-3)29-16(13)20-15(24)11-5-7-19-21(11)8-6-12(22)23/h5,7H,4,6,8-9H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyLFWJKUNVQOXCDP-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.33
Rot. Bonds9

About 3-[5-[(5-methoxycarbonyl-4-methyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid

3-[5-[(5-methoxycarbonyl-4-methyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19490048) has the molecular formula C18H21N3O7S and a molecular weight of 423.45 g/mol. Its IUPAC name is 3-[5-[(5-methoxycarbonyl-4-methyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-[(5-methoxycarbonyl-4-methyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19490048
Molecular FormulaC18H21N3O7S
Molecular Weight423.45 g/mol
Exact Mass423.11
IUPAC Name3-[5-[(5-methoxycarbonyl-4-methyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCCCOC(=O)c1c(NC(=O)c2ccnn2CCC(=O)O)sc(C(=O)OC)c1C
InChIInChI=1S/C18H21N3O7S/c1-4-9-28-17(25)13-10(2)14(18(26)27-3)29-16(13)20-15(24)11-5-7-19-21(11)8-6-12(22)23/h5,7H,4,6,8-9H2,1-3H3,(H,20,24)(H,22,23)
InChIKeyLFWJKUNVQOXCDP-UHFFFAOYSA-N
XLogP2.33
TPSA136.82 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[5-[(5-methoxycarbonyl-4-methyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]acetic acid
CID 19482401
3-[5-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19490036
2-[5-[[3,5-bis(ethoxycarbonyl)-4-methylthiophen-2-yl]carbamoyl]pyrazol-1-yl]acetic acid
CID 19482359
diethyl 5-[(2-ethylpyrazole-3-carbonyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19475277
2-O-methyl 4-O-propyl 3-methyl-5-[(1-methylpyrazole-4-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19474527
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-O-ethyl 4-O-methyl 3-methyl-5-[(2-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 995658
diethyl 3-methyl-5-[(2-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 995667
2-[3-[(5-carbamoyl-3-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-3-oxopropyl]pyrazole-3-carboxylic acid
CID 19492113
2-O-methyl 4-O-propyl 3-methyl-5-[(1-methyl-4-nitropyrazole-5-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 19478351
2-[1-[(5-carbamoyl-4-methyl-3-propoxycarbonylthiophen-2-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19487978

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(5-methoxycarbonyl-4-methyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 3-[5-[(5-methoxycarbonyl-4-methyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid (CID 19490048) is 3-[5-[(5-methoxycarbonyl-4-methyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 3-[5-[(5-methoxycarbonyl-4-methyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 3-[5-[(5-methoxycarbonyl-4-methyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid is CCCOC(=O)c1c(NC(=O)c2ccnn2CCC(=O)O)sc(C(=O)OC)c1C.
What is the InChIKey of 3-[5-[(5-methoxycarbonyl-4-methyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is LFWJKUNVQOXCDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O7S/c1-4-9-28-17(25)13-10(2)14(18(26)27-3)29-16(13)20-15(24)11-5-7-19-21(11)8-6-12(22)23/h5,7H,4,6,8-9H2,1-3H3,(H,20,24)(H,22,23).
What are the key properties of 3-[5-[(5-methoxycarbonyl-4-methyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid?
3-[5-[(5-methoxycarbonyl-4-methyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 423.45 g/mol, XLogP of 2.33, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(5-methoxycarbonyl-4-methyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19490048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).