tert-butyl 1H-pyrazole-5-carboxylate

C8H12N2O2 — CID 15749156

IUPACtert-butyl 1H-pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1ccn[nH]1
InChIInChI=1S/C8H12N2O2/c1-8(2,3)12-7(11)6-4-5-9-10-6/h4-5H,1-3H3,(H,9,10)
InChIKeyMGLRGTCTAGDWHH-UHFFFAOYSA-N
MW168.20 g/mol
LogP1.37
Rot. Bonds1

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

tert-butyl 1H-pyrazole-5-carboxylate (PubChem CID 15749156) has the molecular formula C8H12N2O2 and a molecular weight of 168.20 g/mol. Its IUPAC name is tert-butyl 1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 1H-pyrazole-5-carboxylate
PubChem CID15749156
Molecular FormulaC8H12N2O2
Molecular Weight168.20 g/mol
Exact Mass168.09
IUPAC Nametert-butyl 1H-pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1ccn[nH]1
InChIInChI=1S/C8H12N2O2/c1-8(2,3)12-7(11)6-4-5-9-10-6/h4-5H,1-3H3,(H,9,10)
InChIKeyMGLRGTCTAGDWHH-UHFFFAOYSA-N
XLogP1.37
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.20
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1H-Pyrazole-5-carboxylic acid
CID 574310
Methyl 1H-pyrazole-3-carboxylate
CID 565662
Ethyl 1H-pyrazole-3-carboxylate
CID 7147518
ethyl 4-amino-1H-pyrazole-3-carboxylate
CID 4912934
ethyl 4-methyl-1H-pyrazole-5-carboxylate
CID 13405303
1H-Pyrazole-3-carboxylic acid, butyl ester
CID 183571
Methyl 4-methyl-1H-pyrazole-3-carboxylate
CID 3467807
Propan-2-yl 1H-pyrazole-5-carboxylate
CID 14149250
ethyl 4-iodo-1H-pyrazole-5-carboxylate
CID 2828047
methyl 4-iodo-1H-pyrazole-3-carboxylate
CID 15126157
Methyl 1-amino-1H-pyrazole-5-carboxylate
CID 15152492
ethyl 4-fluoro-1H-pyrazole-3-carboxylate
CID 15374525

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1H-pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 1H-pyrazole-5-carboxylate (CID 15749156) is tert-butyl 1H-pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 1H-pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 1H-pyrazole-5-carboxylate is CC(C)(C)OC(=O)c1ccn[nH]1.
What is the InChIKey of tert-butyl 1H-pyrazole-5-carboxylate?
The InChIKey is MGLRGTCTAGDWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2/c1-8(2,3)12-7(11)6-4-5-9-10-6/h4-5H,1-3H3,(H,9,10).
What are the key properties of tert-butyl 1H-pyrazole-5-carboxylate?
tert-butyl 1H-pyrazole-5-carboxylate has a molecular weight of 168.20 g/mol, XLogP of 1.37, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1H-pyrazole-5-carboxylate is sourced from PubChem (CID 15749156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).