ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate

C10H16N2O2 — CID 2743509

IUPACethyl 5-tert-butyl-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C10H16N2O2/c1-5-14-9(13)7-6-8(12-11-7)10(2,3)4/h6H,5H2,1-4H3,(H,11,12)
InChIKeyRCXMILPYEKVQLB-UHFFFAOYSA-N
MW196.25 g/mol
LogP1.88
Rot. Bonds2

About ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate

ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate (PubChem CID 2743509) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-tert-butyl-1H-pyrazole-3-carboxylate
PubChem CID2743509
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Nameethyl 5-tert-butyl-1H-pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C(C)(C)C)[nH]n1
InChIInChI=1S/C10H16N2O2/c1-5-14-9(13)7-6-8(12-11-7)10(2,3)4/h6H,5H2,1-4H3,(H,11,12)
InChIKeyRCXMILPYEKVQLB-UHFFFAOYSA-N
XLogP1.88
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate (CID 2743509) is ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate is CCOC(=O)c1cc(C(C)(C)C)[nH]n1.
What is the InChIKey of ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate?
The InChIKey is RCXMILPYEKVQLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O2/c1-5-14-9(13)7-6-8(12-11-7)10(2,3)4/h6H,5H2,1-4H3,(H,11,12).
What are the key properties of ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate?
ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate has a molecular weight of 196.25 g/mol, XLogP of 1.88, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-tert-butyl-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 2743509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).