ethyl 1-(3-methoxy-3-methylbutyl)pyrazole-4-carboxylate

C12H20N2O3 — CID 103034259

IUPACethyl 1-(3-methoxy-3-methylbutyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CCC(C)(C)OC)c1
InChIInChI=1S/C12H20N2O3/c1-5-17-11(15)10-8-13-14(9-10)7-6-12(2,3)16-4/h8-9H,5-7H2,1-4H3
InChIKeySXAZFDDHPMJPRZ-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.87
Rot. Bonds6

About ethyl 1-(3-methoxy-3-methylbutyl)pyrazole-4-carboxylate

ethyl 1-(3-methoxy-3-methylbutyl)pyrazole-4-carboxylate (PubChem CID 103034259) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is ethyl 1-(3-methoxy-3-methylbutyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-methoxy-3-methylbutyl)pyrazole-4-carboxylate
PubChem CID103034259
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nameethyl 1-(3-methoxy-3-methylbutyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CCC(C)(C)OC)c1
InChIInChI=1S/C12H20N2O3/c1-5-17-11(15)10-8-13-14(9-10)7-6-12(2,3)16-4/h8-9H,5-7H2,1-4H3
InChIKeySXAZFDDHPMJPRZ-UHFFFAOYSA-N
XLogP1.87
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-(3-methylbut-3-enyl)pyrazole-4-carboxylate
CID 114472889
ethyl 1-(2-cyanoethyl)pyrazole-4-carboxylate
CID 71756324
ethyl 1-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]pyrazole-4-carboxylate
CID 138693888
3-(4-ethoxycarbonylpyrazol-1-yl)-2-hydroxy-2-methylpropanoic acid
CID 81499103
ethyl 1-[3-(dimethylamino)propyl]pyrazole-4-carboxylate
CID 114525727
ethyl 1-(2-piperidin-1-ylethyl)pyrazole-4-carboxylate
CID 79003972
4-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]aniline
CID 103033697
ethyl 1-hept-6-enylpyrazole-4-carboxylate
CID 107007566
ethyl 1-[2-(4-aminophenoxy)ethyl]pyrazole-4-carboxylate
CID 81498880
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217
ethyl 1-[(1-methyltriazol-4-yl)methyl]pyrazole-4-carboxylate
CID 107043996
1-[1-(3-methoxy-3-methylbutyl)pyrazol-4-yl]ethanamine
CID 103037028

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-methoxy-3-methylbutyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(3-methoxy-3-methylbutyl)pyrazole-4-carboxylate (CID 103034259) is ethyl 1-(3-methoxy-3-methylbutyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(3-methoxy-3-methylbutyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(3-methoxy-3-methylbutyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(CCC(C)(C)OC)c1.
What is the InChIKey of ethyl 1-(3-methoxy-3-methylbutyl)pyrazole-4-carboxylate?
The InChIKey is SXAZFDDHPMJPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-5-17-11(15)10-8-13-14(9-10)7-6-12(2,3)16-4/h8-9H,5-7H2,1-4H3.
What are the key properties of ethyl 1-(3-methoxy-3-methylbutyl)pyrazole-4-carboxylate?
ethyl 1-(3-methoxy-3-methylbutyl)pyrazole-4-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-methoxy-3-methylbutyl)pyrazole-4-carboxylate is sourced from PubChem (CID 103034259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).