(4-chlorophenyl)-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]methanone

C28H22ClFN6O — CID 22032554

IUPAC(4-chlorophenyl)-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN(c2ncnc3ccc(-c4cn[nH]c4-c4ccc(F)cc4)cc23)CC1
InChIInChI=1S/C28H22ClFN6O/c29-21-6-1-19(2-7-21)28(37)36-13-11-35(12-14-36)27-23-15-20(5-10-25(23)31-17-32-27)24-16-33-34-26(24)18-3-8-22(30)9-4-18/h1-10,15-17H,11-14H2,(H,33,34)
InChIKeyIEZACXHGDYFFOE-UHFFFAOYSA-N
MW512.98 g/mol
LogP5.44
Rot. Bonds4

About (4-chlorophenyl)-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]methanone

(4-chlorophenyl)-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]methanone (PubChem CID 22032554) has the molecular formula C28H22ClFN6O and a molecular weight of 512.98 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]methanone
PubChem CID22032554
Molecular FormulaC28H22ClFN6O
Molecular Weight512.98 g/mol
Exact Mass512.15
IUPAC Name(4-chlorophenyl)-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCN(c2ncnc3ccc(-c4cn[nH]c4-c4ccc(F)cc4)cc23)CC1
InChIInChI=1S/C28H22ClFN6O/c29-21-6-1-19(2-7-21)28(37)36-13-11-35(12-14-36)27-23-15-20(5-10-25(23)31-17-32-27)24-16-33-34-26(24)18-3-8-22(30)9-4-18/h1-10,15-17H,11-14H2,(H,33,34)
InChIKeyIEZACXHGDYFFOE-UHFFFAOYSA-N
XLogP5.44
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.98
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]methanone (CID 22032554) is (4-chlorophenyl)-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]methanone is O=C(c1ccc(Cl)cc1)N1CCN(c2ncnc3ccc(-c4cn[nH]c4-c4ccc(F)cc4)cc23)CC1.
What is the InChIKey of (4-chlorophenyl)-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]methanone?
The InChIKey is IEZACXHGDYFFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22ClFN6O/c29-21-6-1-19(2-7-21)28(37)36-13-11-35(12-14-36)27-23-15-20(5-10-25(23)31-17-32-27)24-16-33-34-26(24)18-3-8-22(30)9-4-18/h1-10,15-17H,11-14H2,(H,33,34).
What are the key properties of (4-chlorophenyl)-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]methanone?
(4-chlorophenyl)-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]methanone has a molecular weight of 512.98 g/mol, XLogP of 5.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)-[4-[6-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]quinazolin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 22032554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).