[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate

C27H18FN5O3 — CID 4787734

IUPAC[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESN#CCn1c(COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc2ccccc2c1=O
InChIInChI=1S/C27H18FN5O3/c28-19-12-10-18(11-13-19)25-22(16-33(31-25)20-6-2-1-3-7-20)27(35)36-17-24-30-23-9-5-4-8-21(23)26(34)32(24)15-14-29/h1-13,16H,15,17H2
InChIKeyBSGJATPCMUGDEZ-UHFFFAOYSA-N
MW479.47 g/mol
LogP4.27
Rot. Bonds6

About [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 4787734) has the molecular formula C27H18FN5O3 and a molecular weight of 479.47 g/mol. Its IUPAC name is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
PubChem CID4787734
Molecular FormulaC27H18FN5O3
Molecular Weight479.47 g/mol
Exact Mass479.14
IUPAC Name[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
SMILESN#CCn1c(COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc2ccccc2c1=O
InChIInChI=1S/C27H18FN5O3/c28-19-12-10-18(11-13-19)25-22(16-33(31-25)20-6-2-1-3-7-20)27(35)36-17-24-30-23-9-5-4-8-21(23)26(34)32(24)15-14-29/h1-13,16H,15,17H2
InChIKeyBSGJATPCMUGDEZ-UHFFFAOYSA-N
XLogP4.27
TPSA102.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.47
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-chloro-4-fluorobenzoate
CID 8764285
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 9380715
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl (E)-3-(4-fluorophenyl)prop-2-enoate
CID 8663857
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-hydroxy-3-methylbenzoate
CID 8815224
(7-chloro-4-oxo-3H-quinazolin-2-yl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 135729921
(2-amino-2-oxoethyl) 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2580785
(2,6-dichlorophenyl)methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
CID 2434999
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methoxyacetate
CID 8018822
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 2-methoxy-4-methylsulfanylbenzoate
CID 8014243
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 4-chloro-2-nitrobenzoate
CID 7851954
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 5-methylpyrazine-2-carboxylate
CID 7950140
[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl 2-fluorobenzoate
CID 4661548

Frequently Asked Questions

What is the IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The IUPAC name of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (CID 4787734) is [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is N#CCn1c(COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)nc2ccccc2c1=O.
What is the InChIKey of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
The InChIKey is BSGJATPCMUGDEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18FN5O3/c28-19-12-10-18(11-13-19)25-22(16-33(31-25)20-6-2-1-3-7-20)27(35)36-17-24-30-23-9-5-4-8-21(23)26(34)32(24)15-14-29/h1-13,16H,15,17H2.
What are the key properties of [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?
[3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 479.47 g/mol, XLogP of 4.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(cyanomethyl)-4-oxoquinazolin-2-yl]methyl 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 4787734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).