tert-butyl 4-methylpyrazole-1-carboxylate;ethane

C13H26N2O2 — CID 156642631

IUPACtert-butyl 4-methylpyrazole-1-carboxylate;ethane
SMILESCC.CC.Cc1cnn(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C9H14N2O2.2C2H6/c1-7-5-10-11(6-7)8(12)13-9(2,3)4;2*1-2/h5-6H,1-4H3;2*1-2H3
InChIKeyWJUSNPMGFXQXHS-UHFFFAOYSA-N
MW242.36 g/mol
LogP4.03
Rot. Bonds

About tert-butyl 4-methylpyrazole-1-carboxylate;ethane

tert-butyl 4-methylpyrazole-1-carboxylate;ethane (PubChem CID 156642631) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is tert-butyl 4-methylpyrazole-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-methylpyrazole-1-carboxylate;ethane
PubChem CID156642631
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Nametert-butyl 4-methylpyrazole-1-carboxylate;ethane
SMILESCC.CC.Cc1cnn(C(=O)OC(C)(C)C)c1
InChIInChI=1S/C9H14N2O2.2C2H6/c1-7-5-10-11(6-7)8(12)13-9(2,3)4;2*1-2/h5-6H,1-4H3;2*1-2H3
InChIKeyWJUSNPMGFXQXHS-UHFFFAOYSA-N
XLogP4.03
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid
CID 160621403
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tert-butyl 3,4-dimethylpyrazole-1-carboxylate
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3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoic acid
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tert-butyl 4-(5-acetylthiophen-3-yl)pyrazole-1-carboxylate
CID 90729528
tert-butyl 4-iodopyrazole-1-carboxylate;4-iodo-2H-pyrrole
CID 158312194
tert-butyl pyrazole-1-carboxylate
CID 14499414
tert-butyl 4-[4-(4-methylpyrazol-1-yl)phenyl]piperazine-1-carboxylate
CID 138498080
tert-butyl 4-(4,4,5,5-tetramethyldioxaborolan-3-yl)pyrazole-1-carboxylate
CID 140618184
tert-butyl 6-methyl-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]pyrrolo[3,2-c]pyridine-1-carboxylate
CID 121419241
tert-butyl 4-(4-amino-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
CID 174087001
tert-butyl 4-[4-[(4-chloro-1,3,5-triazin-2-yl)amino]phenyl]pyrazole-1-carboxylate
CID 139475149

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methylpyrazole-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-methylpyrazole-1-carboxylate;ethane (CID 156642631) is tert-butyl 4-methylpyrazole-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-methylpyrazole-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-methylpyrazole-1-carboxylate;ethane is CC.CC.Cc1cnn(C(=O)OC(C)(C)C)c1.
What is the InChIKey of tert-butyl 4-methylpyrazole-1-carboxylate;ethane?
The InChIKey is WJUSNPMGFXQXHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2.2C2H6/c1-7-5-10-11(6-7)8(12)13-9(2,3)4;2*1-2/h5-6H,1-4H3;2*1-2H3.
What are the key properties of tert-butyl 4-methylpyrazole-1-carboxylate;ethane?
tert-butyl 4-methylpyrazole-1-carboxylate;ethane has a molecular weight of 242.36 g/mol, XLogP of 4.03, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methylpyrazole-1-carboxylate;ethane is sourced from PubChem (CID 156642631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).