ethyl 3-(2-hydroxyethyl)-5-methyl-1H-pyrazole-4-carboxylate

C9H14N2O3 — CID 24975918

IUPACethyl 3-(2-hydroxyethyl)-5-methyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(CCO)n[nH]c1C
InChIInChI=1S/C9H14N2O3/c1-3-14-9(13)8-6(2)10-11-7(8)4-5-12/h12H,3-5H2,1-2H3,(H,10,11)
InChIKeyKGXNXLLXFGAVFZ-UHFFFAOYSA-N
MW198.22 g/mol
LogP0.43
Rot. Bonds4

About ethyl 3-(2-hydroxyethyl)-5-methyl-1H-pyrazole-4-carboxylate

ethyl 3-(2-hydroxyethyl)-5-methyl-1H-pyrazole-4-carboxylate (PubChem CID 24975918) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is ethyl 3-(2-hydroxyethyl)-5-methyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-(2-hydroxyethyl)-5-methyl-1H-pyrazole-4-carboxylate
PubChem CID24975918
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Nameethyl 3-(2-hydroxyethyl)-5-methyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(CCO)n[nH]c1C
InChIInChI=1S/C9H14N2O3/c1-3-14-9(13)8-6(2)10-11-7(8)4-5-12/h12H,3-5H2,1-2H3,(H,10,11)
InChIKeyKGXNXLLXFGAVFZ-UHFFFAOYSA-N
XLogP0.43
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-5-(propan-2-yl)-1H-pyrazole-4-carboxylic acid
CID 43144165
Ethyl 3-acetyl-5-methyl-1H-pyrazole-4-carboxylate
CID 12333114
ethyl 5-(hydroxymethyl)-3-methyl-1H-pyrazole-4-carboxylate
CID 12412765
ethyl 5-ethyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 69129293
ethyl 5-propan-2-yl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 69129297
ethyl 5-prop-2-enyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 69129322
ethyl 5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 135303993
ethyl 5-(2-methylpropyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 150845366
ethyl 3-(1,1-difluoroethyl)-5-(1,1,2,2,2-pentafluoroethyl)-1H-pyrazole-4-carboxylate
CID 151233911
ethyl 3-(1-fluoroethyl)-5-(fluoromethyl)-1H-pyrazole-4-carboxylate
CID 151408615
ethyl 3-(1,1-difluoroethyl)-5-(trifluoromethyl)-1H-pyrazole-4-carboxylate
CID 151877346
5-(1-methoxypropan-2-yl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylic acid
CID 170168459

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-hydroxyethyl)-5-methyl-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-(2-hydroxyethyl)-5-methyl-1H-pyrazole-4-carboxylate (CID 24975918) is ethyl 3-(2-hydroxyethyl)-5-methyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-(2-hydroxyethyl)-5-methyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-(2-hydroxyethyl)-5-methyl-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(CCO)n[nH]c1C.
What is the InChIKey of ethyl 3-(2-hydroxyethyl)-5-methyl-1H-pyrazole-4-carboxylate?
The InChIKey is KGXNXLLXFGAVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O3/c1-3-14-9(13)8-6(2)10-11-7(8)4-5-12/h12H,3-5H2,1-2H3,(H,10,11).
What are the key properties of ethyl 3-(2-hydroxyethyl)-5-methyl-1H-pyrazole-4-carboxylate?
ethyl 3-(2-hydroxyethyl)-5-methyl-1H-pyrazole-4-carboxylate has a molecular weight of 198.22 g/mol, XLogP of 0.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-hydroxyethyl)-5-methyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 24975918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).