6-chloro-3-[2-(1-ethylpyrazol-4-yl)ethyl]-7-fluoroquinazolin-4-one

C15H14ClFN4O — CID 138001717

IUPAC6-chloro-3-[2-(1-ethylpyrazol-4-yl)ethyl]-7-fluoroquinazolin-4-one
SMILESCCn1cc(CCn2cnc3cc(F)c(Cl)cc3c2=O)cn1
InChIInChI=1S/C15H14ClFN4O/c1-2-21-8-10(7-19-21)3-4-20-9-18-14-6-13(17)12(16)5-11(14)15(20)22/h5-9H,2-4H2,1H3
InChIKeyHIKVKIOKZOAUBD-UHFFFAOYSA-N
MW320.76 g/mol
LogP2.65
Rot. Bonds4

About 6-chloro-3-[2-(1-ethylpyrazol-4-yl)ethyl]-7-fluoroquinazolin-4-one

6-chloro-3-[2-(1-ethylpyrazol-4-yl)ethyl]-7-fluoroquinazolin-4-one (PubChem CID 138001717) has the molecular formula C15H14ClFN4O and a molecular weight of 320.76 g/mol. Its IUPAC name is 6-chloro-3-[2-(1-ethylpyrazol-4-yl)ethyl]-7-fluoroquinazolin-4-one.

Molecular Properties

Compound Name6-chloro-3-[2-(1-ethylpyrazol-4-yl)ethyl]-7-fluoroquinazolin-4-one
PubChem CID138001717
Molecular FormulaC15H14ClFN4O
Molecular Weight320.76 g/mol
Exact Mass320.08
IUPAC Name6-chloro-3-[2-(1-ethylpyrazol-4-yl)ethyl]-7-fluoroquinazolin-4-one
SMILESCCn1cc(CCn2cnc3cc(F)c(Cl)cc3c2=O)cn1
InChIInChI=1S/C15H14ClFN4O/c1-2-21-8-10(7-19-21)3-4-20-9-18-14-6-13(17)12(16)5-11(14)15(20)22/h5-9H,2-4H2,1H3
InChIKeyHIKVKIOKZOAUBD-UHFFFAOYSA-N
XLogP2.65
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.76
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[2-(1-ethylpyrazol-4-yl)ethyl]-7-fluoroquinazolin-4-one?
The IUPAC name of 6-chloro-3-[2-(1-ethylpyrazol-4-yl)ethyl]-7-fluoroquinazolin-4-one (CID 138001717) is 6-chloro-3-[2-(1-ethylpyrazol-4-yl)ethyl]-7-fluoroquinazolin-4-one.
What is the SMILES notation for 6-chloro-3-[2-(1-ethylpyrazol-4-yl)ethyl]-7-fluoroquinazolin-4-one?
The canonical SMILES for 6-chloro-3-[2-(1-ethylpyrazol-4-yl)ethyl]-7-fluoroquinazolin-4-one is CCn1cc(CCn2cnc3cc(F)c(Cl)cc3c2=O)cn1.
What is the InChIKey of 6-chloro-3-[2-(1-ethylpyrazol-4-yl)ethyl]-7-fluoroquinazolin-4-one?
The InChIKey is HIKVKIOKZOAUBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClFN4O/c1-2-21-8-10(7-19-21)3-4-20-9-18-14-6-13(17)12(16)5-11(14)15(20)22/h5-9H,2-4H2,1H3.
What are the key properties of 6-chloro-3-[2-(1-ethylpyrazol-4-yl)ethyl]-7-fluoroquinazolin-4-one?
6-chloro-3-[2-(1-ethylpyrazol-4-yl)ethyl]-7-fluoroquinazolin-4-one has a molecular weight of 320.76 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[2-(1-ethylpyrazol-4-yl)ethyl]-7-fluoroquinazolin-4-one is sourced from PubChem (CID 138001717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).