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

C25H16ClFN4O3 — CID 135729921

IUPAC(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESO=C(OCc1nc2cc(Cl)ccc2c(=O)[nH]1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C25H16ClFN4O3/c26-16-8-11-19-21(12-16)28-22(29-24(19)32)14-34-25(33)20-13-31(18-4-2-1-3-5-18)30-23(20)15-6-9-17(27)10-7-15/h1-13H,14H2,(H,28,29,32)
InChIKeyMQRFFHCNKMYWRA-UHFFFAOYSA-N
MW474.88 g/mol
LogP4.93
Rot. Bonds5

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

(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 135729921) has the molecular formula C25H16ClFN4O3 and a molecular weight of 474.88 g/mol. Its IUPAC name is (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID135729921
Molecular FormulaC25H16ClFN4O3
Molecular Weight474.88 g/mol
Exact Mass474.09
IUPAC Name(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESO=C(OCc1nc2cc(Cl)ccc2c(=O)[nH]1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1
InChIInChI=1S/C25H16ClFN4O3/c26-16-8-11-19-21(12-16)28-22(29-24(19)32)14-34-25(33)20-13-31(18-4-2-1-3-5-18)30-23(20)15-6-9-17(27)10-7-15/h1-13H,14H2,(H,28,29,32)
InChIKeyMQRFFHCNKMYWRA-UHFFFAOYSA-N
XLogP4.93
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.88
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(3-methoxyphenyl)-1-phenylpyrazole-4-carboxylate
CID 135729945
(2,6-dichlorophenyl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2434999
(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-amino-2-oxoethyl) 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2580785
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 4787734
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 135729992
[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl 2-fluorobenzoate
CID 4661548
(4-oxo-3H-quinazolin-2-yl)methyl 4-chlorobenzoate
CID 135734942
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 9491328
(1,3-dioxoisoindol-2-yl)methyl 1,3-diphenylpyrazole-4-carboxylate
CID 3882566
N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-1,3-diphenylpyrazole-4-carboxamide
CID 135876239

Frequently Asked Questions

What is the IUPAC name of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (CID 135729921) is (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is O=C(OCc1nc2cc(Cl)ccc2c(=O)[nH]1)c1cn(-c2ccccc2)nc1-c1ccc(F)cc1.
What is the InChIKey of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is MQRFFHCNKMYWRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClFN4O3/c26-16-8-11-19-21(12-16)28-22(29-24(19)32)14-34-25(33)20-13-31(18-4-2-1-3-5-18)30-23(20)15-6-9-17(27)10-7-15/h1-13H,14H2,(H,28,29,32).
What are the key properties of (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 474.88 g/mol, XLogP of 4.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 135729921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).