1-[4-(4-fluoropiperidin-1-yl)-7-phenoxyquinazolin-2-yl]pyrazole-4-carboxylic acid

C23H20FN5O3 — CID 56655551

IUPAC1-[4-(4-fluoropiperidin-1-yl)-7-phenoxyquinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc(N3CCC(F)CC3)c3ccc(Oc4ccccc4)cc3n2)c1
InChIInChI=1S/C23H20FN5O3/c24-16-8-10-28(11-9-16)21-19-7-6-18(32-17-4-2-1-3-5-17)12-20(19)26-23(27-21)29-14-15(13-25-29)22(30)31/h1-7,12-14,16H,8-11H2,(H,30,31)
InChIKeyCSUCYOILYRPKQH-UHFFFAOYSA-N
MW433.44 g/mol
LogP4.24
Rot. Bonds5

About 1-[4-(4-fluoropiperidin-1-yl)-7-phenoxyquinazolin-2-yl]pyrazole-4-carboxylic acid

1-[4-(4-fluoropiperidin-1-yl)-7-phenoxyquinazolin-2-yl]pyrazole-4-carboxylic acid (PubChem CID 56655551) has the molecular formula C23H20FN5O3 and a molecular weight of 433.44 g/mol. Its IUPAC name is 1-[4-(4-fluoropiperidin-1-yl)-7-phenoxyquinazolin-2-yl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[4-(4-fluoropiperidin-1-yl)-7-phenoxyquinazolin-2-yl]pyrazole-4-carboxylic acid
PubChem CID56655551
Molecular FormulaC23H20FN5O3
Molecular Weight433.44 g/mol
Exact Mass433.16
IUPAC Name1-[4-(4-fluoropiperidin-1-yl)-7-phenoxyquinazolin-2-yl]pyrazole-4-carboxylic acid
SMILESO=C(O)c1cnn(-c2nc(N3CCC(F)CC3)c3ccc(Oc4ccccc4)cc3n2)c1
InChIInChI=1S/C23H20FN5O3/c24-16-8-10-28(11-9-16)21-19-7-6-18(32-17-4-2-1-3-5-17)12-20(19)26-23(27-21)29-14-15(13-25-29)22(30)31/h1-7,12-14,16H,8-11H2,(H,30,31)
InChIKeyCSUCYOILYRPKQH-UHFFFAOYSA-N
XLogP4.24
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluoropiperidin-1-yl)-7-phenoxyquinazolin-2-yl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[4-(4-fluoropiperidin-1-yl)-7-phenoxyquinazolin-2-yl]pyrazole-4-carboxylic acid (CID 56655551) is 1-[4-(4-fluoropiperidin-1-yl)-7-phenoxyquinazolin-2-yl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[4-(4-fluoropiperidin-1-yl)-7-phenoxyquinazolin-2-yl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[4-(4-fluoropiperidin-1-yl)-7-phenoxyquinazolin-2-yl]pyrazole-4-carboxylic acid is O=C(O)c1cnn(-c2nc(N3CCC(F)CC3)c3ccc(Oc4ccccc4)cc3n2)c1.
What is the InChIKey of 1-[4-(4-fluoropiperidin-1-yl)-7-phenoxyquinazolin-2-yl]pyrazole-4-carboxylic acid?
The InChIKey is CSUCYOILYRPKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN5O3/c24-16-8-10-28(11-9-16)21-19-7-6-18(32-17-4-2-1-3-5-17)12-20(19)26-23(27-21)29-14-15(13-25-29)22(30)31/h1-7,12-14,16H,8-11H2,(H,30,31).
What are the key properties of 1-[4-(4-fluoropiperidin-1-yl)-7-phenoxyquinazolin-2-yl]pyrazole-4-carboxylic acid?
1-[4-(4-fluoropiperidin-1-yl)-7-phenoxyquinazolin-2-yl]pyrazole-4-carboxylic acid has a molecular weight of 433.44 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluoropiperidin-1-yl)-7-phenoxyquinazolin-2-yl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 56655551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).