3-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-3-yl]-9-[(2,4-dichlorophenyl)methoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one

C27H21Cl3N4O2 — CID 42804979

IUPAC3-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-3-yl]-9-[(2,4-dichlorophenyl)methoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc(Cl)cc1-n1nc(-c2c(C)nc3c(OCc4ccc(Cl)cc4Cl)cccn3c2=O)cc1C
InChIInChI=1S/C27H21Cl3N4O2/c1-15-6-8-20(29)13-23(15)34-16(2)11-22(32-34)25-17(3)31-26-24(5-4-10-33(26)27(25)35)36-14-18-7-9-19(28)12-21(18)30/h4-13H,14H2,1-3H3
InChIKeyMUMKVJDCJCZXQK-UHFFFAOYSA-N
MW539.85 g/mol
LogP7.01
Rot. Bonds5

About 3-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-3-yl]-9-[(2,4-dichlorophenyl)methoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one

3-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-3-yl]-9-[(2,4-dichlorophenyl)methoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one (PubChem CID 42804979) has the molecular formula C27H21Cl3N4O2 and a molecular weight of 539.85 g/mol. Its IUPAC name is 3-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-3-yl]-9-[(2,4-dichlorophenyl)methoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name3-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-3-yl]-9-[(2,4-dichlorophenyl)methoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one
PubChem CID42804979
Molecular FormulaC27H21Cl3N4O2
Molecular Weight539.85 g/mol
Exact Mass538.07
IUPAC Name3-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-3-yl]-9-[(2,4-dichlorophenyl)methoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one
SMILESCc1ccc(Cl)cc1-n1nc(-c2c(C)nc3c(OCc4ccc(Cl)cc4Cl)cccn3c2=O)cc1C
InChIInChI=1S/C27H21Cl3N4O2/c1-15-6-8-20(29)13-23(15)34-16(2)11-22(32-34)25-17(3)31-26-24(5-4-10-33(26)27(25)35)36-14-18-7-9-19(28)12-21(18)30/h4-13H,14H2,1-3H3
InChIKeyMUMKVJDCJCZXQK-UHFFFAOYSA-N
XLogP7.01
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.85
LogP ≤ 57.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

9-[(2-chlorophenyl)methoxy]-3-[1-(4-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methylpyrido[1,2-a]pyrimidin-4-one
CID 42804928
3-[1-(2-chlorophenyl)-5-methylpyrazol-3-yl]-9-[(4-methoxyphenyl)methoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one
CID 42804913
3-[1-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-methyl-9-prop-2-enoxypyrido[1,2-a]pyrimidin-4-one
CID 42804957
[8-[3-(2,4-dichlorophenyl)propoxy]-2-methylimidazo[1,2-a]pyridin-3-yl]methanol
CID 131737642
3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-9-[(4-nitrophenyl)methoxy]pyrido[1,2-a]pyrimidin-4-one
CID 42804935
methyl 3-[[3-[1-(3-methoxyphenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxymethyl]benzoate
CID 42805922
N-tert-butyl-2-[3-[1-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-methyl-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetamide
CID 42804862
2-methyl-3-[5-methyl-1-(3-methylphenyl)pyrazol-3-yl]-9-(2-oxo-2-pyrrolidin-1-ylethoxy)pyrido[1,2-a]pyrimidin-4-one
CID 42804901
9-[[4-(4-chlorobenzoyl)phenyl]methoxy]-2,3-dimethylpyrido[1,2-a]pyrimidin-4-one
CID 18919249
ethyl 1-[2-[2-methyl-3-(5-methyl-1-phenylpyrazol-3-yl)-4-oxopyrido[1,2-a]pyrimidin-9-yl]oxyacetyl]piperidine-4-carboxylate
CID 42804860
8-[(2-chlorophenyl)methoxy]-N-(1,3-dihydroxypropan-2-yl)-2-methylimidazo[1,2-a]pyridine-3-carboxamide
CID 90115835
1-[8-[(5-chlorothiophen-2-yl)methoxy]-2-methylimidazo[1,2-a]pyridin-3-yl]ethanone
CID 122412883

Frequently Asked Questions

What is the IUPAC name of 3-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-3-yl]-9-[(2,4-dichlorophenyl)methoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 3-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-3-yl]-9-[(2,4-dichlorophenyl)methoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one (CID 42804979) is 3-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-3-yl]-9-[(2,4-dichlorophenyl)methoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 3-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-3-yl]-9-[(2,4-dichlorophenyl)methoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 3-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-3-yl]-9-[(2,4-dichlorophenyl)methoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one is Cc1ccc(Cl)cc1-n1nc(-c2c(C)nc3c(OCc4ccc(Cl)cc4Cl)cccn3c2=O)cc1C.
What is the InChIKey of 3-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-3-yl]-9-[(2,4-dichlorophenyl)methoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one?
The InChIKey is MUMKVJDCJCZXQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl3N4O2/c1-15-6-8-20(29)13-23(15)34-16(2)11-22(32-34)25-17(3)31-26-24(5-4-10-33(26)27(25)35)36-14-18-7-9-19(28)12-21(18)30/h4-13H,14H2,1-3H3.
What are the key properties of 3-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-3-yl]-9-[(2,4-dichlorophenyl)methoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one?
3-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-3-yl]-9-[(2,4-dichlorophenyl)methoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one has a molecular weight of 539.85 g/mol, XLogP of 7.01, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(5-chloro-2-methylphenyl)-5-methylpyrazol-3-yl]-9-[(2,4-dichlorophenyl)methoxy]-2-methylpyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 42804979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).