(3-methylthiophen-2-yl)methyl 2,5-dimethylpyrazole-3-carboxylate

C12H14N2O2S — CID 84597486

IUPAC(3-methylthiophen-2-yl)methyl 2,5-dimethylpyrazole-3-carboxylate
SMILESCc1cc(C(=O)OCc2sccc2C)n(C)n1
InChIInChI=1S/C12H14N2O2S/c1-8-4-5-17-11(8)7-16-12(15)10-6-9(2)13-14(10)3/h4-6H,7H2,1-3H3
InChIKeyIPIZTIHOIIOQEG-UHFFFAOYSA-N
MW250.32 g/mol
LogP2.46
Rot. Bonds3

About (3-methylthiophen-2-yl)methyl 2,5-dimethylpyrazole-3-carboxylate

(3-methylthiophen-2-yl)methyl 2,5-dimethylpyrazole-3-carboxylate (PubChem CID 84597486) has the molecular formula C12H14N2O2S and a molecular weight of 250.32 g/mol. Its IUPAC name is (3-methylthiophen-2-yl)methyl 2,5-dimethylpyrazole-3-carboxylate.

Molecular Properties

Compound Name(3-methylthiophen-2-yl)methyl 2,5-dimethylpyrazole-3-carboxylate
PubChem CID84597486
Molecular FormulaC12H14N2O2S
Molecular Weight250.32 g/mol
Exact Mass250.08
IUPAC Name(3-methylthiophen-2-yl)methyl 2,5-dimethylpyrazole-3-carboxylate
SMILESCc1cc(C(=O)OCc2sccc2C)n(C)n1
InChIInChI=1S/C12H14N2O2S/c1-8-4-5-17-11(8)7-16-12(15)10-6-9(2)13-14(10)3/h4-6H,7H2,1-3H3
InChIKeyIPIZTIHOIIOQEG-UHFFFAOYSA-N
XLogP2.46
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 1-(2-cyanoethyl)-3-thiophen-2-ylpyrazole-5-carboxylate
CID 2421472
Ethyl 1-[(2-fluorophenyl)methyl]-5-thiophen-3-ylpyrazole-3-carboxylate
CID 68109749
[2,2,2-Trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] 3-cyanothiophene-2-carboxylate
CID 71918295
[(1S)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] 3-cyanothiophene-2-carboxylate
CID 97065106
[(1R)-2,2,2-trifluoro-1-(1,3,5-trimethylpyrazol-4-yl)ethyl] 3-cyanothiophene-2-carboxylate
CID 97065107
methyl 1-(2-fluoroethyl)-3-(thiophen-2-yl)-1H-pyrazole-5-carboxylate
CID 121211047
methyl 1-(difluoromethyl)-3-(thiophen-2-yl)-1H-pyrazole-5-carboxylate
CID 121211051
methyl 1-(2-fluoroethyl)-3-(thiophen-3-yl)-1H-pyrazole-5-carboxylate
CID 121211152
methyl 1-(difluoromethyl)-3-(thiophen-3-yl)-1H-pyrazole-5-carboxylate
CID 121211156
Methyl 1-[(5-fluoro-2-thienyl)methyl]-1h-pyrazole-5-carboxylate
CID 163336285
Dimethyl 1-[[4-(trifluoromethyl)thiophen-2-yl]methyl]pyrazole-3,5-dicarboxylate
CID 166283160
(3-Butylsulfanylphenyl)methyl 3-(difluoromethyl)-1-methylpyrazole-5-carboxylate
CID 166336113

Frequently Asked Questions

What is the IUPAC name of (3-methylthiophen-2-yl)methyl 2,5-dimethylpyrazole-3-carboxylate?
The IUPAC name of (3-methylthiophen-2-yl)methyl 2,5-dimethylpyrazole-3-carboxylate (CID 84597486) is (3-methylthiophen-2-yl)methyl 2,5-dimethylpyrazole-3-carboxylate.
What is the SMILES notation for (3-methylthiophen-2-yl)methyl 2,5-dimethylpyrazole-3-carboxylate?
The canonical SMILES for (3-methylthiophen-2-yl)methyl 2,5-dimethylpyrazole-3-carboxylate is Cc1cc(C(=O)OCc2sccc2C)n(C)n1.
What is the InChIKey of (3-methylthiophen-2-yl)methyl 2,5-dimethylpyrazole-3-carboxylate?
The InChIKey is IPIZTIHOIIOQEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O2S/c1-8-4-5-17-11(8)7-16-12(15)10-6-9(2)13-14(10)3/h4-6H,7H2,1-3H3.
What are the key properties of (3-methylthiophen-2-yl)methyl 2,5-dimethylpyrazole-3-carboxylate?
(3-methylthiophen-2-yl)methyl 2,5-dimethylpyrazole-3-carboxylate has a molecular weight of 250.32 g/mol, XLogP of 2.46, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylthiophen-2-yl)methyl 2,5-dimethylpyrazole-3-carboxylate is sourced from PubChem (CID 84597486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).