tert-butyl 1,5-dimethylpyrazole-3-carboxylate

C10H16N2O2 — CID 130485579

IUPACtert-butyl 1,5-dimethylpyrazole-3-carboxylate
SMILESCc1cc(C(=O)OC(C)(C)C)nn1C
InChIInChI=1S/C10H16N2O2/c1-7-6-8(11-12(7)5)9(13)14-10(2,3)4/h6H,1-5H3
InChIKeyGKQKCDZLIDKSCI-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.68
Rot. Bonds1

About tert-butyl 1,5-dimethylpyrazole-3-carboxylate

tert-butyl 1,5-dimethylpyrazole-3-carboxylate (PubChem CID 130485579) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is tert-butyl 1,5-dimethylpyrazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,5-dimethylpyrazole-3-carboxylate
PubChem CID130485579
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Nametert-butyl 1,5-dimethylpyrazole-3-carboxylate
SMILESCc1cc(C(=O)OC(C)(C)C)nn1C
InChIInChI=1S/C10H16N2O2/c1-7-6-8(11-12(7)5)9(13)14-10(2,3)4/h6H,1-5H3
InChIKeyGKQKCDZLIDKSCI-UHFFFAOYSA-N
XLogP1.68
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

carbon dioxide;ethyl 1,5-dimethylpyrazole-3-carboxylate
CID 160757130
1-(1,5-dimethylpyrazol-3-yl)ethanone;hydrofluoride
CID 159984372
tert-butyl 1,5-dimethylpyrazole-4-carboxylate
CID 63897009
tert-butyl (2R,3S)-3-[(1,5-dimethylpyrazole-3-carbonyl)amino]-2-methylpiperidine-1-carboxylate
CID 99787872
1,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]pyrazole-3-carboxylic acid
CID 118158643
tert-butyl 3-ethyl-1-methylpyrazole-5-carboxylate
CID 66120943
1-(1,5-dimethylpyrazol-3-yl)-3-methylbutan-1-one
CID 126974372
N-carbamoyl-1,5-dimethylpyrazole-3-carboxamide
CID 130485672
azane;ditert-butyl 6-methylpyrimidine-2,4-dicarboxylate
CID 174755008
tert-butyl N-[1-(1,5-dimethylpyrazol-3-yl)-2-hydroxyethyl]carbamate
CID 167715077
ethyl 5-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrazole-3-carboxylate
CID 138857556
N-(2-methoxyethyl)-1,5-dimethylpyrazole-3-carboxamide
CID 19279762

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,5-dimethylpyrazole-3-carboxylate?
The IUPAC name of tert-butyl 1,5-dimethylpyrazole-3-carboxylate (CID 130485579) is tert-butyl 1,5-dimethylpyrazole-3-carboxylate.
What is the SMILES notation for tert-butyl 1,5-dimethylpyrazole-3-carboxylate?
The canonical SMILES for tert-butyl 1,5-dimethylpyrazole-3-carboxylate is Cc1cc(C(=O)OC(C)(C)C)nn1C.
What is the InChIKey of tert-butyl 1,5-dimethylpyrazole-3-carboxylate?
The InChIKey is GKQKCDZLIDKSCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-7-6-8(11-12(7)5)9(13)14-10(2,3)4/h6H,1-5H3.
What are the key properties of tert-butyl 1,5-dimethylpyrazole-3-carboxylate?
tert-butyl 1,5-dimethylpyrazole-3-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.68, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,5-dimethylpyrazole-3-carboxylate is sourced from PubChem (CID 130485579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).