6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1H-pyrazol-4-yl)-1H-pyridin-4-one

C20H22ClN3O — CID 169249868

IUPAC6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1H-pyrazol-4-yl)-1H-pyridin-4-one
SMILESCc1cc(C(C)(C)C)c(Cl)cc1-c1cc(=O)c(-c2cn[nH]c2)c(C)[nH]1
InChIInChI=1S/C20H22ClN3O/c1-11-6-15(20(3,4)5)16(21)7-14(11)17-8-18(25)19(12(2)24-17)13-9-22-23-10-13/h6-10H,1-5H3,(H,22,23)(H,24,25)
InChIKeyBDAXSYGXHADXBO-UHFFFAOYSA-N
MW355.87 g/mol
LogP5.00
Rot. Bonds2

About 6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1H-pyrazol-4-yl)-1H-pyridin-4-one

6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1H-pyrazol-4-yl)-1H-pyridin-4-one (PubChem CID 169249868) has the molecular formula C20H22ClN3O and a molecular weight of 355.87 g/mol. Its IUPAC name is 6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1H-pyrazol-4-yl)-1H-pyridin-4-one.

Molecular Properties

Compound Name6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1H-pyrazol-4-yl)-1H-pyridin-4-one
PubChem CID169249868
Molecular FormulaC20H22ClN3O
Molecular Weight355.87 g/mol
Exact Mass355.15
IUPAC Name6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1H-pyrazol-4-yl)-1H-pyridin-4-one
SMILESCc1cc(C(C)(C)C)c(Cl)cc1-c1cc(=O)c(-c2cn[nH]c2)c(C)[nH]1
InChIInChI=1S/C20H22ClN3O/c1-11-6-15(20(3,4)5)16(21)7-14(11)17-8-18(25)19(12(2)24-17)13-9-22-23-10-13/h6-10H,1-5H3,(H,22,23)(H,24,25)
InChIKeyBDAXSYGXHADXBO-UHFFFAOYSA-N
XLogP5.00
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.87
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1H-pyrazol-4-yl)-1H-pyridin-4-one?
The IUPAC name of 6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1H-pyrazol-4-yl)-1H-pyridin-4-one (CID 169249868) is 6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1H-pyrazol-4-yl)-1H-pyridin-4-one.
What is the SMILES notation for 6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1H-pyrazol-4-yl)-1H-pyridin-4-one?
The canonical SMILES for 6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1H-pyrazol-4-yl)-1H-pyridin-4-one is Cc1cc(C(C)(C)C)c(Cl)cc1-c1cc(=O)c(-c2cn[nH]c2)c(C)[nH]1.
What is the InChIKey of 6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1H-pyrazol-4-yl)-1H-pyridin-4-one?
The InChIKey is BDAXSYGXHADXBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O/c1-11-6-15(20(3,4)5)16(21)7-14(11)17-8-18(25)19(12(2)24-17)13-9-22-23-10-13/h6-10H,1-5H3,(H,22,23)(H,24,25).
What are the key properties of 6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1H-pyrazol-4-yl)-1H-pyridin-4-one?
6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1H-pyrazol-4-yl)-1H-pyridin-4-one has a molecular weight of 355.87 g/mol, XLogP of 5.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-tert-butyl-5-chloro-2-methylphenyl)-2-methyl-3-(1H-pyrazol-4-yl)-1H-pyridin-4-one is sourced from PubChem (CID 169249868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).