(5-tert-butyl-2-hydroxyphenyl)-(1H-pyrazol-4-yl)methanone

C14H16N2O2 — CID 57371109

IUPAC(5-tert-butyl-2-hydroxyphenyl)-(1H-pyrazol-4-yl)methanone
SMILESCC(C)(C)c1ccc(O)c(C(=O)c2cn[nH]c2)c1
InChIInChI=1S/C14H16N2O2/c1-14(2,3)10-4-5-12(17)11(6-10)13(18)9-7-15-16-8-9/h4-8,17H,1-3H3,(H,15,16)
InChIKeyOEOWPJNIJFGODZ-UHFFFAOYSA-N
MW244.29 g/mol
LogP2.64
Rot. Bonds2

About (5-tert-butyl-2-hydroxyphenyl)-(1H-pyrazol-4-yl)methanone

(5-tert-butyl-2-hydroxyphenyl)-(1H-pyrazol-4-yl)methanone (PubChem CID 57371109) has the molecular formula C14H16N2O2 and a molecular weight of 244.29 g/mol. Its IUPAC name is (5-tert-butyl-2-hydroxyphenyl)-(1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name(5-tert-butyl-2-hydroxyphenyl)-(1H-pyrazol-4-yl)methanone
PubChem CID57371109
Molecular FormulaC14H16N2O2
Molecular Weight244.29 g/mol
Exact Mass244.12
IUPAC Name(5-tert-butyl-2-hydroxyphenyl)-(1H-pyrazol-4-yl)methanone
SMILESCC(C)(C)c1ccc(O)c(C(=O)c2cn[nH]c2)c1
InChIInChI=1S/C14H16N2O2/c1-14(2,3)10-4-5-12(17)11(6-10)13(18)9-7-15-16-8-9/h4-8,17H,1-3H3,(H,15,16)
InChIKeyOEOWPJNIJFGODZ-UHFFFAOYSA-N
XLogP2.64
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.29
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5-tert-butyl-2-hydroxyphenyl)-(1H-pyrazol-4-yl)methanone?
The IUPAC name of (5-tert-butyl-2-hydroxyphenyl)-(1H-pyrazol-4-yl)methanone (CID 57371109) is (5-tert-butyl-2-hydroxyphenyl)-(1H-pyrazol-4-yl)methanone.
What is the SMILES notation for (5-tert-butyl-2-hydroxyphenyl)-(1H-pyrazol-4-yl)methanone?
The canonical SMILES for (5-tert-butyl-2-hydroxyphenyl)-(1H-pyrazol-4-yl)methanone is CC(C)(C)c1ccc(O)c(C(=O)c2cn[nH]c2)c1.
What is the InChIKey of (5-tert-butyl-2-hydroxyphenyl)-(1H-pyrazol-4-yl)methanone?
The InChIKey is OEOWPJNIJFGODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O2/c1-14(2,3)10-4-5-12(17)11(6-10)13(18)9-7-15-16-8-9/h4-8,17H,1-3H3,(H,15,16).
What are the key properties of (5-tert-butyl-2-hydroxyphenyl)-(1H-pyrazol-4-yl)methanone?
(5-tert-butyl-2-hydroxyphenyl)-(1H-pyrazol-4-yl)methanone has a molecular weight of 244.29 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-tert-butyl-2-hydroxyphenyl)-(1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 57371109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).