ethyl 3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate

C11H18N2O2 — CID 23088347

IUPACethyl 3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(C)C)nc1C
InChIInChI=1S/C11H18N2O2/c1-5-15-11(14)10-7-13(6-8(2)3)12-9(10)4/h7-8H,5-6H2,1-4H3
InChIKeyRXHFTTRDDPVZKA-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.02
Rot. Bonds4

About ethyl 3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate

ethyl 3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate (PubChem CID 23088347) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is ethyl 3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
PubChem CID23088347
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Nameethyl 3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(CC(C)C)nc1C
InChIInChI=1S/C11H18N2O2/c1-5-15-11(14)10-7-13(6-8(2)3)12-9(10)4/h7-8H,5-6H2,1-4H3
InChIKeyRXHFTTRDDPVZKA-UHFFFAOYSA-N
XLogP2.02
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate (CID 23088347) is ethyl 3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(CC(C)C)nc1C.
What is the InChIKey of ethyl 3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
The InChIKey is RXHFTTRDDPVZKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O2/c1-5-15-11(14)10-7-13(6-8(2)3)12-9(10)4/h7-8H,5-6H2,1-4H3.
What are the key properties of ethyl 3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?
ethyl 3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate has a molecular weight of 210.28 g/mol, XLogP of 2.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate is sourced from PubChem (CID 23088347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).