2-[5-(5-chloro-1-methylimidazol-2-yl)-1H-pyrazol-3-yl]-4-methylphenol

C14H13ClN4O — CID 952998

IUPAC2-[5-(5-chloro-1-methylimidazol-2-yl)-1H-pyrazol-3-yl]-4-methylphenol
SMILESCc1ccc(O)c(-c2cc(-c3ncc(Cl)n3C)[nH]n2)c1
InChIInChI=1S/C14H13ClN4O/c1-8-3-4-12(20)9(5-8)10-6-11(18-17-10)14-16-7-13(15)19(14)2/h3-7,20H,1-2H3,(H,17,18)
InChIKeyLSTOATXLGLAKME-UHFFFAOYSA-N
MW288.74 g/mol
LogP3.14
Rot. Bonds2

About 2-[5-(5-chloro-1-methylimidazol-2-yl)-1H-pyrazol-3-yl]-4-methylphenol

2-[5-(5-chloro-1-methylimidazol-2-yl)-1H-pyrazol-3-yl]-4-methylphenol (PubChem CID 952998) has the molecular formula C14H13ClN4O and a molecular weight of 288.74 g/mol. Its IUPAC name is 2-[5-(5-chloro-1-methylimidazol-2-yl)-1H-pyrazol-3-yl]-4-methylphenol.

Molecular Properties

Compound Name2-[5-(5-chloro-1-methylimidazol-2-yl)-1H-pyrazol-3-yl]-4-methylphenol
PubChem CID952998
Molecular FormulaC14H13ClN4O
Molecular Weight288.74 g/mol
Exact Mass288.08
IUPAC Name2-[5-(5-chloro-1-methylimidazol-2-yl)-1H-pyrazol-3-yl]-4-methylphenol
SMILESCc1ccc(O)c(-c2cc(-c3ncc(Cl)n3C)[nH]n2)c1
InChIInChI=1S/C14H13ClN4O/c1-8-3-4-12(20)9(5-8)10-6-11(18-17-10)14-16-7-13(15)19(14)2/h3-7,20H,1-2H3,(H,17,18)
InChIKeyLSTOATXLGLAKME-UHFFFAOYSA-N
XLogP3.14
TPSA66.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.74
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-chloro-1-methylimidazol-2-yl)-1H-pyrazol-3-yl]-4-methylphenol?
The IUPAC name of 2-[5-(5-chloro-1-methylimidazol-2-yl)-1H-pyrazol-3-yl]-4-methylphenol (CID 952998) is 2-[5-(5-chloro-1-methylimidazol-2-yl)-1H-pyrazol-3-yl]-4-methylphenol.
What is the SMILES notation for 2-[5-(5-chloro-1-methylimidazol-2-yl)-1H-pyrazol-3-yl]-4-methylphenol?
The canonical SMILES for 2-[5-(5-chloro-1-methylimidazol-2-yl)-1H-pyrazol-3-yl]-4-methylphenol is Cc1ccc(O)c(-c2cc(-c3ncc(Cl)n3C)[nH]n2)c1.
What is the InChIKey of 2-[5-(5-chloro-1-methylimidazol-2-yl)-1H-pyrazol-3-yl]-4-methylphenol?
The InChIKey is LSTOATXLGLAKME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN4O/c1-8-3-4-12(20)9(5-8)10-6-11(18-17-10)14-16-7-13(15)19(14)2/h3-7,20H,1-2H3,(H,17,18).
What are the key properties of 2-[5-(5-chloro-1-methylimidazol-2-yl)-1H-pyrazol-3-yl]-4-methylphenol?
2-[5-(5-chloro-1-methylimidazol-2-yl)-1H-pyrazol-3-yl]-4-methylphenol has a molecular weight of 288.74 g/mol, XLogP of 3.14, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-chloro-1-methylimidazol-2-yl)-1H-pyrazol-3-yl]-4-methylphenol is sourced from PubChem (CID 952998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).