(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate

C26H19ClN4O4 — CID 135729945

IUPAC(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2C(=O)OCc2nc3cc(Cl)ccc3c(=O)[nH]2)c1
InChIInChI=1S/C26H19ClN4O4/c1-34-19-9-5-6-16(12-19)24-21(14-31(30-24)18-7-3-2-4-8-18)26(33)35-15-23-28-22-13-17(27)10-11-20(22)25(32)29-23/h2-14H,15H2,1H3,(H,28,29,32)
InChIKeyAAPQDGPUIYMEOY-UHFFFAOYSA-N
MW486.92 g/mol
LogP4.79
Rot. Bonds6

About (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate

(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 135729945) has the molecular formula C26H19ClN4O4 and a molecular weight of 486.92 g/mol. Its IUPAC name is (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID135729945
Molecular FormulaC26H19ClN4O4
Molecular Weight486.92 g/mol
Exact Mass486.11
IUPAC Name(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
SMILESCOc1cccc(-c2nn(-c3ccccc3)cc2C(=O)OCc2nc3cc(Cl)ccc3c(=O)[nH]2)c1
InChIInChI=1S/C26H19ClN4O4/c1-34-19-9-5-6-16(12-19)24-21(14-31(30-24)18-7-3-2-4-8-18)26(33)35-15-23-28-22-13-17(27)10-11-20(22)25(32)29-23/h2-14H,15H2,1H3,(H,28,29,32)
InChIKeyAAPQDGPUIYMEOY-UHFFFAOYSA-N
XLogP4.79
TPSA99.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.92
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 135729921
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 135850152
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 1-hydroxynaphthalene-2-carboxylate
CID 135737744
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 2377631
[2-(cyclopentylamino)-2-oxoethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 2357802
N-(3-hydroxypropyl)-3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxamide
CID 78795829
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 1-(4-fluorophenyl)-3-(3-methoxyphenyl)pyrazole-4-carboxylate
CID 16519229
[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 27905541
(4-oxo-3H-quinazolin-2-yl)methyl 2-(5-chloro-2-methoxyphenyl)acetate
CID 135723683
N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-diphenylpyrazole-4-carboxamide
CID 135876239
[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl] 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 23939459
(6-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-pyrrol-1-ylbenzoate
CID 135815737

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate (CID 135729945) is (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate is COc1cccc(-c2nn(-c3ccccc3)cc2C(=O)OCc2nc3cc(Cl)ccc3c(=O)[nH]2)c1.
What is the InChIKey of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is AAPQDGPUIYMEOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19ClN4O4/c1-34-19-9-5-6-16(12-19)24-21(14-31(30-24)18-7-3-2-4-8-18)26(33)35-15-23-28-22-13-17(27)10-11-20(22)25(32)29-23/h2-14H,15H2,1H3,(H,28,29,32).
What are the key properties of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate?
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 486.92 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 135729945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).