ethyl 5-(thiophen-2-ylmethyl)-1H-pyrazole-4-carboxylate

C11H12N2O2S — CID 75360661

IUPACethyl 5-(thiophen-2-ylmethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1Cc1cccs1
InChIInChI=1S/C11H12N2O2S/c1-2-15-11(14)9-7-12-13-10(9)6-8-4-3-5-16-8/h3-5,7H,2,6H2,1H3,(H,12,13)
InChIKeyRKPTWWYITCJNAD-UHFFFAOYSA-N
MW236.30 g/mol
LogP2.24
Rot. Bonds4

About ethyl 5-(thiophen-2-ylmethyl)-1H-pyrazole-4-carboxylate

ethyl 5-(thiophen-2-ylmethyl)-1H-pyrazole-4-carboxylate (PubChem CID 75360661) has the molecular formula C11H12N2O2S and a molecular weight of 236.30 g/mol. Its IUPAC name is ethyl 5-(thiophen-2-ylmethyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(thiophen-2-ylmethyl)-1H-pyrazole-4-carboxylate
PubChem CID75360661
Molecular FormulaC11H12N2O2S
Molecular Weight236.30 g/mol
Exact Mass236.06
IUPAC Nameethyl 5-(thiophen-2-ylmethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1Cc1cccs1
InChIInChI=1S/C11H12N2O2S/c1-2-15-11(14)9-7-12-13-10(9)6-8-4-3-5-16-8/h3-5,7H,2,6H2,1H3,(H,12,13)
InChIKeyRKPTWWYITCJNAD-UHFFFAOYSA-N
XLogP2.24
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.30
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(thiophen-2-ylmethyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(thiophen-2-ylmethyl)-1H-pyrazole-4-carboxylate (CID 75360661) is ethyl 5-(thiophen-2-ylmethyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(thiophen-2-ylmethyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(thiophen-2-ylmethyl)-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1Cc1cccs1.
What is the InChIKey of ethyl 5-(thiophen-2-ylmethyl)-1H-pyrazole-4-carboxylate?
The InChIKey is RKPTWWYITCJNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2S/c1-2-15-11(14)9-7-12-13-10(9)6-8-4-3-5-16-8/h3-5,7H,2,6H2,1H3,(H,12,13).
What are the key properties of ethyl 5-(thiophen-2-ylmethyl)-1H-pyrazole-4-carboxylate?
ethyl 5-(thiophen-2-ylmethyl)-1H-pyrazole-4-carboxylate has a molecular weight of 236.30 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(thiophen-2-ylmethyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 75360661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).