ethyl 4-butyl-5-(2-hydroxy-2-methylpropyl)-1H-pyrazole-3-carboxylate

C14H24N2O3 — CID 69491913

IUPACethyl 4-butyl-5-(2-hydroxy-2-methylpropyl)-1H-pyrazole-3-carboxylate
SMILESCCCCc1c(C(=O)OCC)n[nH]c1CC(C)(C)O
InChIInChI=1S/C14H24N2O3/c1-5-7-8-10-11(9-14(3,4)18)15-16-12(10)13(17)19-6-2/h18H,5-9H2,1-4H3,(H,15,16)
InChIKeyIQQICJCKICVOGY-UHFFFAOYSA-N
MW268.36 g/mol
LogP2.24
Rot. Bonds7

About ethyl 4-butyl-5-(2-hydroxy-2-methylpropyl)-1H-pyrazole-3-carboxylate

ethyl 4-butyl-5-(2-hydroxy-2-methylpropyl)-1H-pyrazole-3-carboxylate (PubChem CID 69491913) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is ethyl 4-butyl-5-(2-hydroxy-2-methylpropyl)-1H-pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-butyl-5-(2-hydroxy-2-methylpropyl)-1H-pyrazole-3-carboxylate
PubChem CID69491913
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Nameethyl 4-butyl-5-(2-hydroxy-2-methylpropyl)-1H-pyrazole-3-carboxylate
SMILESCCCCc1c(C(=O)OCC)n[nH]c1CC(C)(C)O
InChIInChI=1S/C14H24N2O3/c1-5-7-8-10-11(9-14(3,4)18)15-16-12(10)13(17)19-6-2/h18H,5-9H2,1-4H3,(H,15,16)
InChIKeyIQQICJCKICVOGY-UHFFFAOYSA-N
XLogP2.24
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-butyl-5-(2-hydroxy-2-methylpropyl)-1H-pyrazole-3-carboxylate?
The IUPAC name of ethyl 4-butyl-5-(2-hydroxy-2-methylpropyl)-1H-pyrazole-3-carboxylate (CID 69491913) is ethyl 4-butyl-5-(2-hydroxy-2-methylpropyl)-1H-pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-butyl-5-(2-hydroxy-2-methylpropyl)-1H-pyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-butyl-5-(2-hydroxy-2-methylpropyl)-1H-pyrazole-3-carboxylate is CCCCc1c(C(=O)OCC)n[nH]c1CC(C)(C)O.
What is the InChIKey of ethyl 4-butyl-5-(2-hydroxy-2-methylpropyl)-1H-pyrazole-3-carboxylate?
The InChIKey is IQQICJCKICVOGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-5-7-8-10-11(9-14(3,4)18)15-16-12(10)13(17)19-6-2/h18H,5-9H2,1-4H3,(H,15,16).
What are the key properties of ethyl 4-butyl-5-(2-hydroxy-2-methylpropyl)-1H-pyrazole-3-carboxylate?
ethyl 4-butyl-5-(2-hydroxy-2-methylpropyl)-1H-pyrazole-3-carboxylate has a molecular weight of 268.36 g/mol, XLogP of 2.24, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-butyl-5-(2-hydroxy-2-methylpropyl)-1H-pyrazole-3-carboxylate is sourced from PubChem (CID 69491913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).