(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate

C21H16Cl2N4O3 — CID 55404317

IUPAC(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C21H16Cl2N4O3/c1-13-19(20(23)27(25-13)11-14-6-2-3-7-16(14)22)21(29)30-12-15-10-18(28)26-9-5-4-8-17(26)24-15/h2-10H,11-12H2,1H3
InChIKeyFQXRMAPKHKSZIA-UHFFFAOYSA-N
MW443.29 g/mol
LogP3.91
Rot. Bonds5

About (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate

(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate (PubChem CID 55404317) has the molecular formula C21H16Cl2N4O3 and a molecular weight of 443.29 g/mol. Its IUPAC name is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
PubChem CID55404317
Molecular FormulaC21H16Cl2N4O3
Molecular Weight443.29 g/mol
Exact Mass442.06
IUPAC Name(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
SMILESCc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCc1cc(=O)n2ccccc2n1
InChIInChI=1S/C21H16Cl2N4O3/c1-13-19(20(23)27(25-13)11-14-6-2-3-7-16(14)22)21(29)30-12-15-10-18(28)26-9-5-4-8-17(26)24-15/h2-10H,11-12H2,1H3
InChIKeyFQXRMAPKHKSZIA-UHFFFAOYSA-N
XLogP3.91
TPSA78.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.29
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 55479239
(2,4-dichlorophenyl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 3389275
(3-oxobenzo[f]chromen-1-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 3920556
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 46805264
(7-bromo-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 5188012
2-(1,3-dioxoisoindol-2-yl)ethyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 4984278
[2-(carbamoylamino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 2691525
[2-(4-methoxyphenyl)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 42988978
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 4853228
(7-methyl-2-oxo-6-propan-2-ylchromen-4-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 3520550
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 2-(2-phenylethyl)benzoate
CID 18203378
[2-(3,5-difluoroanilino)-2-oxoethyl] 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate
CID 36594051

Frequently Asked Questions

What is the IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The IUPAC name of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate (CID 55404317) is (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate.
What is the SMILES notation for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The canonical SMILES for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate is Cc1nn(Cc2ccccc2Cl)c(Cl)c1C(=O)OCc1cc(=O)n2ccccc2n1.
What is the InChIKey of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
The InChIKey is FQXRMAPKHKSZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16Cl2N4O3/c1-13-19(20(23)27(25-13)11-14-6-2-3-7-16(14)22)21(29)30-12-15-10-18(28)26-9-5-4-8-17(26)24-15/h2-10H,11-12H2,1H3.
What are the key properties of (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate?
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate has a molecular weight of 443.29 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazole-4-carboxylate is sourced from PubChem (CID 55404317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).