methyl 2-[2-(4-chloropyrazol-1-yl)propanoylamino]-5-methylthiophene-3-carboxylate

C13H14ClN3O3S — CID 19538491

IUPACmethyl 2-[2-(4-chloropyrazol-1-yl)propanoylamino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)C(C)n1cc(Cl)cn1
InChIInChI=1S/C13H14ClN3O3S/c1-7-4-10(13(19)20-3)12(21-7)16-11(18)8(2)17-6-9(14)5-15-17/h4-6,8H,1-3H3,(H,16,18)
InChIKeyLRRCDOOZNVLISM-UHFFFAOYSA-N
MW327.79 g/mol
LogP2.89
Rot. Bonds4

About methyl 2-[2-(4-chloropyrazol-1-yl)propanoylamino]-5-methylthiophene-3-carboxylate

methyl 2-[2-(4-chloropyrazol-1-yl)propanoylamino]-5-methylthiophene-3-carboxylate (PubChem CID 19538491) has the molecular formula C13H14ClN3O3S and a molecular weight of 327.79 g/mol. Its IUPAC name is methyl 2-[2-(4-chloropyrazol-1-yl)propanoylamino]-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(4-chloropyrazol-1-yl)propanoylamino]-5-methylthiophene-3-carboxylate
PubChem CID19538491
Molecular FormulaC13H14ClN3O3S
Molecular Weight327.79 g/mol
Exact Mass327.04
IUPAC Namemethyl 2-[2-(4-chloropyrazol-1-yl)propanoylamino]-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1cc(C)sc1NC(=O)C(C)n1cc(Cl)cn1
InChIInChI=1S/C13H14ClN3O3S/c1-7-4-10(13(19)20-3)12(21-7)16-11(18)8(2)17-6-9(14)5-15-17/h4-6,8H,1-3H3,(H,16,18)
InChIKeyLRRCDOOZNVLISM-UHFFFAOYSA-N
XLogP2.89
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.79
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-[(3-methoxycarbonyl-5-methylthiophen-2-yl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504152
dimethyl 3-methyl-5-[2-(4-methylpyrazol-1-yl)propanoylamino]thiophene-2,4-dicarboxylate
CID 19534359
5-methyl-2-(2-pyrazol-1-ylpropanoylamino)thiophene-3-carboxylic acid
CID 55248956
N-(4-amino-2,6-dichlorophenyl)-2-(4-chloropyrazol-1-yl)propanamide
CID 61036168
2-(4-chloropyrazol-1-yl)-N-[5-(3,4-dimethoxyphenyl)-1,3,4-thiadiazol-2-yl]propanamide
CID 46969430
methyl 2-[(1,5-dimethylpyrazole-3-carbonyl)amino]-5-methylthiophene-3-carboxylate
CID 19279648
methyl 2-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-5-methylthiophene-3-carboxylate
CID 19476964
dimethyl 5-[2-(4-chloro-3-methylpyrazol-1-yl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19533937
(2S)-2-(4-chloropyrazol-1-yl)propanoic acid
CID 7026118
methyl 5-methyl-2-(1,3-thiazole-4-carbonylamino)thiophene-3-carboxylate
CID 84560174
2-(4-chloropyrazol-1-yl)-N-(1,2,3,5,6,7-hexahydro-s-indacen-4-yl)propanamide
CID 175033378
methyl 5-methyl-2-[[2-(4-nitropyrazol-1-yl)acetyl]amino]thiophene-3-carboxylate
CID 19515974

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(4-chloropyrazol-1-yl)propanoylamino]-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[2-(4-chloropyrazol-1-yl)propanoylamino]-5-methylthiophene-3-carboxylate (CID 19538491) is methyl 2-[2-(4-chloropyrazol-1-yl)propanoylamino]-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[2-(4-chloropyrazol-1-yl)propanoylamino]-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[2-(4-chloropyrazol-1-yl)propanoylamino]-5-methylthiophene-3-carboxylate is COC(=O)c1cc(C)sc1NC(=O)C(C)n1cc(Cl)cn1.
What is the InChIKey of methyl 2-[2-(4-chloropyrazol-1-yl)propanoylamino]-5-methylthiophene-3-carboxylate?
The InChIKey is LRRCDOOZNVLISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O3S/c1-7-4-10(13(19)20-3)12(21-7)16-11(18)8(2)17-6-9(14)5-15-17/h4-6,8H,1-3H3,(H,16,18).
What are the key properties of methyl 2-[2-(4-chloropyrazol-1-yl)propanoylamino]-5-methylthiophene-3-carboxylate?
methyl 2-[2-(4-chloropyrazol-1-yl)propanoylamino]-5-methylthiophene-3-carboxylate has a molecular weight of 327.79 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(4-chloropyrazol-1-yl)propanoylamino]-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 19538491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).