2-[4-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one

C23H19F3N6O2 — CID 165414496

IUPAC2-[4-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one
SMILESO=C1N=C(N2CCN(C(=O)c3ccc(-n4ccc(C(F)(F)F)n4)cc3)CC2)N=C2C=CC=CC12
InChIInChI=1S/C23H19F3N6O2/c24-23(25,26)19-9-10-32(29-19)16-7-5-15(6-8-16)21(34)30-11-13-31(14-12-30)22-27-18-4-2-1-3-17(18)20(33)28-22/h1-10,17H,11-14H2
InChIKeySYSYPYVJZJSOKS-UHFFFAOYSA-N
MW468.44 g/mol
LogP2.73
Rot. Bonds2

About 2-[4-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one

2-[4-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one (PubChem CID 165414496) has the molecular formula C23H19F3N6O2 and a molecular weight of 468.44 g/mol. Its IUPAC name is 2-[4-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one.

Molecular Properties

Compound Name2-[4-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one
PubChem CID165414496
Molecular FormulaC23H19F3N6O2
Molecular Weight468.44 g/mol
Exact Mass468.15
IUPAC Name2-[4-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one
SMILESO=C1N=C(N2CCN(C(=O)c3ccc(-n4ccc(C(F)(F)F)n4)cc3)CC2)N=C2C=CC=CC12
InChIInChI=1S/C23H19F3N6O2/c24-23(25,26)19-9-10-32(29-19)16-7-5-15(6-8-16)21(34)30-11-13-31(14-12-30)22-27-18-4-2-1-3-17(18)20(33)28-22/h1-10,17H,11-14H2
InChIKeySYSYPYVJZJSOKS-UHFFFAOYSA-N
XLogP2.73
TPSA83.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one?
The IUPAC name of 2-[4-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one (CID 165414496) is 2-[4-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one.
What is the SMILES notation for 2-[4-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one?
The canonical SMILES for 2-[4-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one is O=C1N=C(N2CCN(C(=O)c3ccc(-n4ccc(C(F)(F)F)n4)cc3)CC2)N=C2C=CC=CC12.
What is the InChIKey of 2-[4-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one?
The InChIKey is SYSYPYVJZJSOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N6O2/c24-23(25,26)19-9-10-32(29-19)16-7-5-15(6-8-16)21(34)30-11-13-31(14-12-30)22-27-18-4-2-1-3-17(18)20(33)28-22/h1-10,17H,11-14H2.
What are the key properties of 2-[4-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one?
2-[4-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one has a molecular weight of 468.44 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[3-(trifluoromethyl)pyrazol-1-yl]benzoyl]piperazin-1-yl]-4aH-quinazolin-4-one is sourced from PubChem (CID 165414496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).