tert-butyl 1,5-dimethylpyrazole-4-carboxylate

C10H16N2O2 — CID 63897009

IUPACtert-butyl 1,5-dimethylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)cnn1C
InChIInChI=1S/C10H16N2O2/c1-7-8(6-11-12(7)5)9(13)14-10(2,3)4/h6H,1-5H3
InChIKeyYMSNMHDXZSRNNM-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.68
Rot. Bonds1

About tert-butyl 1,5-dimethylpyrazole-4-carboxylate

tert-butyl 1,5-dimethylpyrazole-4-carboxylate (PubChem CID 63897009) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is tert-butyl 1,5-dimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,5-dimethylpyrazole-4-carboxylate
PubChem CID63897009
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Nametert-butyl 1,5-dimethylpyrazole-4-carboxylate
SMILESCc1c(C(=O)OC(C)(C)C)cnn1C
InChIInChI=1S/C10H16N2O2/c1-7-8(6-11-12(7)5)9(13)14-10(2,3)4/h6H,1-5H3
InChIKeyYMSNMHDXZSRNNM-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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,5-dimethylpyrazole-4-carboxylate?
The IUPAC name of tert-butyl 1,5-dimethylpyrazole-4-carboxylate (CID 63897009) is tert-butyl 1,5-dimethylpyrazole-4-carboxylate.
What is the SMILES notation for tert-butyl 1,5-dimethylpyrazole-4-carboxylate?
The canonical SMILES for tert-butyl 1,5-dimethylpyrazole-4-carboxylate is Cc1c(C(=O)OC(C)(C)C)cnn1C.
What is the InChIKey of tert-butyl 1,5-dimethylpyrazole-4-carboxylate?
The InChIKey is YMSNMHDXZSRNNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-7-8(6-11-12(7)5)9(13)14-10(2,3)4/h6H,1-5H3.
What are the key properties of tert-butyl 1,5-dimethylpyrazole-4-carboxylate?
tert-butyl 1,5-dimethylpyrazole-4-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-4-carboxylate is sourced from PubChem (CID 63897009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).