thiophen-2-ylmethyl 3-(4-methylpyrazol-1-yl)propanoate

C12H14N2O2S — CID 60554352

IUPACthiophen-2-ylmethyl 3-(4-methylpyrazol-1-yl)propanoate
SMILESCc1cnn(CCC(=O)OCc2cccs2)c1
InChIInChI=1S/C12H14N2O2S/c1-10-7-13-14(8-10)5-4-12(15)16-9-11-3-2-6-17-11/h2-3,6-8H,4-5,9H2,1H3
InChIKeyKMDYLMYYEWSKBG-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.39
Rot. Bonds5

About thiophen-2-ylmethyl 3-(4-methylpyrazol-1-yl)propanoate

thiophen-2-ylmethyl 3-(4-methylpyrazol-1-yl)propanoate (PubChem CID 60554352) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is thiophen-2-ylmethyl 3-(4-methylpyrazol-1-yl)propanoate.

Molecular Properties

Compound Namethiophen-2-ylmethyl 3-(4-methylpyrazol-1-yl)propanoate
PubChem CID60554352
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Namethiophen-2-ylmethyl 3-(4-methylpyrazol-1-yl)propanoate
SMILESCc1cnn(CCC(=O)OCc2cccs2)c1
InChIInChI=1S/C12H14N2O2S/c1-10-7-13-14(8-10)5-4-12(15)16-9-11-3-2-6-17-11/h2-3,6-8H,4-5,9H2,1H3
InChIKeyKMDYLMYYEWSKBG-UHFFFAOYSA-N
XLogP2.39
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(3-carbamoylphenyl)methyl 3-(4-methylpyrazol-1-yl)propanoate
CID 60562435
3-(4-methylpyrazol-1-yl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)propanamide
CID 87044999
thiophen-2-ylmethyl 3-(4-methylanilino)propanoate
CID 60717468
thiophen-2-ylmethyl dodecanoate
CID 139970081
2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111766501
thiophen-2-ylmethyl 2-acetylsulfanylacetate
CID 139696751
[4-(difluoromethoxy)-3-methoxyphenyl]methyl 3-(4-methylpyrazol-1-yl)propanoate
CID 60554501
thiophen-2-ylmethyl 5-aminohexanoate
CID 82846568
benzyl 2-(4-methylpyrazol-1-yl)acetate
CID 121256178
thiophen-2-ylmethyl 3-amino-3-methylbutanoate
CID 64701985
1-[(2R)-2-[(4-methylpyrazol-1-yl)methyl]piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95603055
1-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]-2-thiophen-2-ylethanone
CID 95343864

Frequently Asked Questions

What is the IUPAC name of thiophen-2-ylmethyl 3-(4-methylpyrazol-1-yl)propanoate?
The IUPAC name of thiophen-2-ylmethyl 3-(4-methylpyrazol-1-yl)propanoate (CID 60554352) is thiophen-2-ylmethyl 3-(4-methylpyrazol-1-yl)propanoate.
What is the SMILES notation for thiophen-2-ylmethyl 3-(4-methylpyrazol-1-yl)propanoate?
The canonical SMILES for thiophen-2-ylmethyl 3-(4-methylpyrazol-1-yl)propanoate is Cc1cnn(CCC(=O)OCc2cccs2)c1.
What is the InChIKey of thiophen-2-ylmethyl 3-(4-methylpyrazol-1-yl)propanoate?
The InChIKey is KMDYLMYYEWSKBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-10-7-13-14(8-10)5-4-12(15)16-9-11-3-2-6-17-11/h2-3,6-8H,4-5,9H2,1H3.
What are the key properties of thiophen-2-ylmethyl 3-(4-methylpyrazol-1-yl)propanoate?
thiophen-2-ylmethyl 3-(4-methylpyrazol-1-yl)propanoate has a molecular weight of 250.32 g/mol, XLogP of 2.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for thiophen-2-ylmethyl 3-(4-methylpyrazol-1-yl)propanoate is sourced from PubChem (CID 60554352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).