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

C16H19N3O5S — CID 19487861

IUPAC2-[5-[(4-ethyl-3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCCc1c(C)sc(NC(=O)c2ccnn2C(C)C(=O)O)c1C(=O)OC
InChIInChI=1S/C16H19N3O5S/c1-5-10-9(3)25-14(12(10)16(23)24-4)18-13(20)11-6-7-17-19(11)8(2)15(21)22/h6-8H,5H2,1-4H3,(H,18,20)(H,21,22)
InChIKeyNKNQXNZIGYWIPZ-UHFFFAOYSA-N
MW365.41 g/mol
LogP2.50
Rot. Bonds6

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

2-[5-[(4-ethyl-3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid (PubChem CID 19487861) has the molecular formula C16H19N3O5S and a molecular weight of 365.41 g/mol. Its IUPAC name is 2-[5-[(4-ethyl-3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[5-[(4-ethyl-3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
PubChem CID19487861
Molecular FormulaC16H19N3O5S
Molecular Weight365.41 g/mol
Exact Mass365.10
IUPAC Name2-[5-[(4-ethyl-3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
SMILESCCc1c(C)sc(NC(=O)c2ccnn2C(C)C(=O)O)c1C(=O)OC
InChIInChI=1S/C16H19N3O5S/c1-5-10-9(3)25-14(12(10)16(23)24-4)18-13(20)11-6-7-17-19(11)8(2)15(21)22/h6-8H,5H2,1-4H3,(H,18,20)(H,21,22)
InChIKeyNKNQXNZIGYWIPZ-UHFFFAOYSA-N
XLogP2.50
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.41
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[5-[(4-ethyl-3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid with MolForge

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Related Compounds

2-[5-[(5-ethoxycarbonyl-4-methyl-3-propan-2-yloxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19485897
2-[5-[(5-ethoxycarbonyl-4-methyl-3-propoxycarbonylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19485908
methyl 4-ethyl-5-methyl-2-(pyridine-3-carbonylamino)thiophene-3-carboxylate
CID 807614
methyl 2-(3,3-diphenylpropanoylamino)-4-ethyl-5-methylthiophene-3-carboxylate
CID 4080664
methyl 4-ethyl-5-methyl-2-[[4-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxylate
CID 71654768
methyl 2-[(3,5-dimethoxybenzoyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 996299
2-O-ethyl 4-O-methyl 3-methyl-5-[(2-methylpyrazole-3-carbonyl)amino]thiophene-2,4-dicarboxylate
CID 995658
2-[5-[[1-(ethoxymethyl)pyrazol-4-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487759
2-[1-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19489691
ethyl 2-[(1-benzyltriazole-4-carbonyl)amino]-4-ethyl-5-methylthiophene-3-carboxylate
CID 55515823
methyl 4-ethyl-5-methyl-2-(1,2,4-triazol-4-ylcarbamothioylamino)thiophene-3-carboxylate
CID 19687045
2-[5-[(1,3-dimethylpyrazol-4-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19487828

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-ethyl-3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid?
The IUPAC name of 2-[5-[(4-ethyl-3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid (CID 19487861) is 2-[5-[(4-ethyl-3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid.
What is the SMILES notation for 2-[5-[(4-ethyl-3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid?
The canonical SMILES for 2-[5-[(4-ethyl-3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid is CCc1c(C)sc(NC(=O)c2ccnn2C(C)C(=O)O)c1C(=O)OC.
What is the InChIKey of 2-[5-[(4-ethyl-3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid?
The InChIKey is NKNQXNZIGYWIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O5S/c1-5-10-9(3)25-14(12(10)16(23)24-4)18-13(20)11-6-7-17-19(11)8(2)15(21)22/h6-8H,5H2,1-4H3,(H,18,20)(H,21,22).
What are the key properties of 2-[5-[(4-ethyl-3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid?
2-[5-[(4-ethyl-3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid has a molecular weight of 365.41 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-ethyl-3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid is sourced from PubChem (CID 19487861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).