tert-butyl 2-methylpyrazole-3-carboxylate

C9H14N2O2 — CID 63896646

IUPACtert-butyl 2-methylpyrazole-3-carboxylate
SMILESCn1nccc1C(=O)OC(C)(C)C
InChIInChI=1S/C9H14N2O2/c1-9(2,3)13-8(12)7-5-6-10-11(7)4/h5-6H,1-4H3
InChIKeyCSLPEMIKROKTNG-UHFFFAOYSA-N
MW182.22 g/mol
LogP1.38
Rot. Bonds1

About tert-butyl 2-methylpyrazole-3-carboxylate

tert-butyl 2-methylpyrazole-3-carboxylate (PubChem CID 63896646) has the molecular formula C9H14N2O2 and a molecular weight of 182.22 g/mol. Its IUPAC name is tert-butyl 2-methylpyrazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-methylpyrazole-3-carboxylate
PubChem CID63896646
Molecular FormulaC9H14N2O2
Molecular Weight182.22 g/mol
Exact Mass182.11
IUPAC Nametert-butyl 2-methylpyrazole-3-carboxylate
SMILESCn1nccc1C(=O)OC(C)(C)C
InChIInChI=1S/C9H14N2O2/c1-9(2,3)13-8(12)7-5-6-10-11(7)4/h5-6H,1-4H3
InChIKeyCSLPEMIKROKTNG-UHFFFAOYSA-N
XLogP1.38
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

fluoro 2-methylpyrazole-3-carboxylate
CID 142292454
tert-butyl (2S)-3-methyl-2-[(2-methylpyrazole-3-carbonyl)amino]butanoate
CID 80707602
1-O-tert-butyl 5-O-methyl pyrazole-1,5-dicarboxylate
CID 141109571
1-(2-methylpyrazol-3-yl)ethanone;hydrobromide
CID 140678632
4,4-dimethyl-1-(2-methylpyrazol-3-yl)pentan-1-one
CID 58394964
butyl 2-methylpyrazole-3-carboxylate
CID 58764675
3-methoxy-3-methyl-1-(2-methylpyrazol-3-yl)butan-1-one
CID 103023243
tert-butyl 3-(2-methylpyrazole-3-carbonyl)pyrrolidine-1-carboxylate
CID 107091980
2-methyl-N'-(2-methylpyrazole-3-carbonyl)pyrazole-3-carbohydrazide
CID 899926
4,4-dimethyl-1-(2-methylpyrazol-3-yl)pentane-1,3-dione
CID 106758284
tert-butyl 2-amino-4-(2-methylpyrazol-3-yl)thiophene-3-carboxylate
CID 106758223
2-methyl-N-propan-2-ylpyrazole-3-carboxamide
CID 19475610

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-methylpyrazole-3-carboxylate?
The IUPAC name of tert-butyl 2-methylpyrazole-3-carboxylate (CID 63896646) is tert-butyl 2-methylpyrazole-3-carboxylate.
What is the SMILES notation for tert-butyl 2-methylpyrazole-3-carboxylate?
The canonical SMILES for tert-butyl 2-methylpyrazole-3-carboxylate is Cn1nccc1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-methylpyrazole-3-carboxylate?
The InChIKey is CSLPEMIKROKTNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2/c1-9(2,3)13-8(12)7-5-6-10-11(7)4/h5-6H,1-4H3.
What are the key properties of tert-butyl 2-methylpyrazole-3-carboxylate?
tert-butyl 2-methylpyrazole-3-carboxylate has a molecular weight of 182.22 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-methylpyrazole-3-carboxylate is sourced from PubChem (CID 63896646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).