methyl 3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanoate

C13H22N2O2 — CID 121213111

IUPACmethyl 3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C(C)C)n[nH]c1C(C)C
InChIInChI=1S/C13H22N2O2/c1-8(2)12-10(6-7-11(16)17-5)13(9(3)4)15-14-12/h8-9H,6-7H2,1-5H3,(H,14,15)
InChIKeyFUXMIBGDNUNRKH-UHFFFAOYSA-N
MW238.33 g/mol
LogP2.76
Rot. Bonds5

About methyl 3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanoate

methyl 3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanoate (PubChem CID 121213111) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is methyl 3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanoate
PubChem CID121213111
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Namemethyl 3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanoate
SMILESCOC(=O)CCc1c(C(C)C)n[nH]c1C(C)C
InChIInChI=1S/C13H22N2O2/c1-8(2)12-10(6-7-11(16)17-5)13(9(3)4)15-14-12/h8-9H,6-7H2,1-5H3,(H,14,15)
InChIKeyFUXMIBGDNUNRKH-UHFFFAOYSA-N
XLogP2.76
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanoate?
The IUPAC name of methyl 3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanoate (CID 121213111) is methyl 3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanoate?
The canonical SMILES for methyl 3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanoate is COC(=O)CCc1c(C(C)C)n[nH]c1C(C)C.
What is the InChIKey of methyl 3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanoate?
The InChIKey is FUXMIBGDNUNRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-8(2)12-10(6-7-11(16)17-5)13(9(3)4)15-14-12/h8-9H,6-7H2,1-5H3,(H,14,15).
What are the key properties of methyl 3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanoate?
methyl 3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanoate has a molecular weight of 238.33 g/mol, XLogP of 2.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3,5-di(propan-2-yl)-1H-pyrazol-4-yl]propanoate is sourced from PubChem (CID 121213111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).