2-[3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid

C14H15N3O5S — CID 19504152

IUPAC2-[3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCOC(=O)c1cc(C)sc1NC(=O)c1ccn(C(C)C(=O)O)n1
InChIInChI=1S/C14H15N3O5S/c1-7-6-9(14(21)22-3)12(23-7)15-11(18)10-4-5-17(16-10)8(2)13(19)20/h4-6,8H,1-3H3,(H,15,18)(H,19,20)
InChIKeyKESDEWNRXXEJDK-UHFFFAOYSA-N
MW337.36 g/mol
LogP1.94
Rot. Bonds5

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

2-[3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19504152) has the molecular formula C14H15N3O5S and a molecular weight of 337.36 g/mol. Its IUPAC name is 2-[3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19504152
Molecular FormulaC14H15N3O5S
Molecular Weight337.36 g/mol
Exact Mass337.07
IUPAC Name2-[3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCOC(=O)c1cc(C)sc1NC(=O)c1ccn(C(C)C(=O)O)n1
InChIInChI=1S/C14H15N3O5S/c1-7-6-9(14(21)22-3)12(23-7)15-11(18)10-4-5-17(16-10)8(2)13(19)20/h4-6,8H,1-3H3,(H,15,18)(H,19,20)
InChIKeyKESDEWNRXXEJDK-UHFFFAOYSA-N
XLogP1.94
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.36
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-5-methylthiophene-3-carboxylate
CID 19279648
methyl 5-methyl-2-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]thiophene-3-carboxylate
CID 19265791
methyl 2-[2-(4-chloropyrazol-1-yl)propanoylamino]-5-methylthiophene-3-carboxylate
CID 19538491
2-[3-(methylcarbamoyl)pyrazol-1-yl]propanoic acid
CID 19623442
methyl 2-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-5-methylthiophene-3-carboxylate
CID 19477585
2-[3-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504103
methyl 5-methyl-2-(1,3-thiazole-4-carbonylamino)thiophene-3-carboxylate
CID 84560174
2-[3-[(3-chloro-4-methoxyphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504057
4-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498591
methyl 2-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-5-methylthiophene-3-carboxylate
CID 19476964
2-[3-[(4-fluoro-2-methylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504084
2-[3-[(4-phenylphenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504136

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid (CID 19504152) is 2-[3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid is COC(=O)c1cc(C)sc1NC(=O)c1ccn(C(C)C(=O)O)n1.
What is the InChIKey of 2-[3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is KESDEWNRXXEJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O5S/c1-7-6-9(14(21)22-3)12(23-7)15-11(18)10-4-5-17(16-10)8(2)13(19)20/h4-6,8H,1-3H3,(H,15,18)(H,19,20).
What are the key properties of 2-[3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid?
2-[3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 337.36 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19504152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).