(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

C23H21ClN4O3 — CID 46805264

IUPAC(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCc1ccc(Cn2nc(C)c(C(=O)OCc3cc(=O)n4c(C)cccc4n3)c2Cl)cc1
InChIInChI=1S/C23H21ClN4O3/c1-14-7-9-17(10-8-14)12-27-22(24)21(16(3)26-27)23(30)31-13-18-11-20(29)28-15(2)5-4-6-19(28)25-18/h4-11H,12-13H2,1-3H3
InChIKeyRCUGFVJBQIDGAC-UHFFFAOYSA-N
MW436.90 g/mol
LogP3.87
Rot. Bonds5

About (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate

(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (PubChem CID 46805264) has the molecular formula C23H21ClN4O3 and a molecular weight of 436.90 g/mol. Its IUPAC name is (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Name(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
PubChem CID46805264
Molecular FormulaC23H21ClN4O3
Molecular Weight436.90 g/mol
Exact Mass436.13
IUPAC Name(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
SMILESCc1ccc(Cn2nc(C)c(C(=O)OCc3cc(=O)n4c(C)cccc4n3)c2Cl)cc1
InChIInChI=1S/C23H21ClN4O3/c1-14-7-9-17(10-8-14)12-27-22(24)21(16(3)26-27)23(30)31-13-18-11-20(29)28-15(2)5-4-6-19(28)25-18/h4-11H,12-13H2,1-3H3
InChIKeyRCUGFVJBQIDGAC-UHFFFAOYSA-N
XLogP3.87
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.90
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 55404317
(2-fluorophenyl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355685
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(methylsulfonylmethyl)benzoate
CID 8836522
[2-oxo-2-(propan-2-ylamino)ethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7355653
[2-(2-acetylhydrazinyl)-2-oxoethyl] 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690840
(2-nitrophenyl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690844
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-methyl-6-phenylpyridine-3-carboxylate
CID 46648581
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(4-chlorophenyl)-2-phenylpropanoate
CID 166333292
naphthalen-2-yl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 2573233
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-(3,5-dimethylpyrazol-1-yl)propanoate
CID 55562397
(7-methoxy-2-oxochromen-4-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 42976925
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-acetamido-4,5-dimethoxybenzoate
CID 55356459

Frequently Asked Questions

What is the IUPAC name of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The IUPAC name of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate (CID 46805264) is (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is Cc1ccc(Cn2nc(C)c(C(=O)OCc3cc(=O)n4c(C)cccc4n3)c2Cl)cc1.
What is the InChIKey of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
The InChIKey is RCUGFVJBQIDGAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O3/c1-14-7-9-17(10-8-14)12-27-22(24)21(16(3)26-27)23(30)31-13-18-11-20(29)28-15(2)5-4-6-19(28)25-18/h4-11H,12-13H2,1-3H3.
What are the key properties of (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate?
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate has a molecular weight of 436.90 g/mol, XLogP of 3.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 46805264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).