ethyl 5-(2-hydroxypropyl)-1,3-dimethylpyrazole-4-carboxylate

C11H18N2O3 — CID 12520027

IUPACethyl 5-(2-hydroxypropyl)-1,3-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(C)c1CC(C)O
InChIInChI=1S/C11H18N2O3/c1-5-16-11(15)10-8(3)12-13(4)9(10)6-7(2)14/h7,14H,5-6H2,1-4H3
InChIKeyGIBCTLYARIKUPX-UHFFFAOYSA-N
MW226.28 g/mol
LogP0.83
Rot. Bonds4

About ethyl 5-(2-hydroxypropyl)-1,3-dimethylpyrazole-4-carboxylate

ethyl 5-(2-hydroxypropyl)-1,3-dimethylpyrazole-4-carboxylate (PubChem CID 12520027) has the molecular formula C11H18N2O3 and a molecular weight of 226.28 g/mol. Its IUPAC name is ethyl 5-(2-hydroxypropyl)-1,3-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-hydroxypropyl)-1,3-dimethylpyrazole-4-carboxylate
PubChem CID12520027
Molecular FormulaC11H18N2O3
Molecular Weight226.28 g/mol
Exact Mass226.13
IUPAC Nameethyl 5-(2-hydroxypropyl)-1,3-dimethylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C)nn(C)c1CC(C)O
InChIInChI=1S/C11H18N2O3/c1-5-16-11(15)10-8(3)12-13(4)9(10)6-7(2)14/h7,14H,5-6H2,1-4H3
InChIKeyGIBCTLYARIKUPX-UHFFFAOYSA-N
XLogP0.83
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-(hydroxymethyl)-5-methyl-2-(trifluoromethyl)-4,5-dihydropyrazolo[1,5-a]pyridine-3-carboxylate
CID 164002512
Ethyl 5-(1-hydroxyethyl)-1,3-dimethylpyrazole-4-carboxylate
CID 12520025
ethyl 3-(2-hydroxypropyl)-5-methyl-1H-pyrazole-4-carboxylate
CID 134975487
2,3-Dimethyl-6,7-dihydropyrano[4,3-c]pyrazol-4-one
CID 340068
2,3,6,6-tetramethyl-7H-pyrano[4,3-c]pyrazol-4-one
CID 340069
1-[3-(2-Hydroxypropyl)-1,5-dimethylpyrazol-4-yl]ethanone
CID 22966457
1-[5-(2-Hydroxypropyl)-1,3-dimethylpyrazol-4-yl]ethanone
CID 22966458
Ethyl 5-ethyl-1-methyl-3-propan-2-ylpyrazole-4-carboxylate
CID 91286829
Methyl 5-ethyl-1,3-dimethylpyrazole-4-carboxylate
CID 91546369
Methyl 5-butan-2-yl-1,3-dimethylpyrazole-4-carboxylate
CID 118499848
5-Butan-2-yl-1,3-dimethylpyrazole-4-carboxylic acid
CID 118499930
Ethyl 5-(1-hydroxybutyl)-1-methyl-4-propylpyrazole-3-carboxylate
CID 129082344

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-hydroxypropyl)-1,3-dimethylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(2-hydroxypropyl)-1,3-dimethylpyrazole-4-carboxylate (CID 12520027) is ethyl 5-(2-hydroxypropyl)-1,3-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(2-hydroxypropyl)-1,3-dimethylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(2-hydroxypropyl)-1,3-dimethylpyrazole-4-carboxylate is CCOC(=O)c1c(C)nn(C)c1CC(C)O.
What is the InChIKey of ethyl 5-(2-hydroxypropyl)-1,3-dimethylpyrazole-4-carboxylate?
The InChIKey is GIBCTLYARIKUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3/c1-5-16-11(15)10-8(3)12-13(4)9(10)6-7(2)14/h7,14H,5-6H2,1-4H3.
What are the key properties of ethyl 5-(2-hydroxypropyl)-1,3-dimethylpyrazole-4-carboxylate?
ethyl 5-(2-hydroxypropyl)-1,3-dimethylpyrazole-4-carboxylate has a molecular weight of 226.28 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-hydroxypropyl)-1,3-dimethylpyrazole-4-carboxylate is sourced from PubChem (CID 12520027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).