2-[difluoro-(4-fluorophenyl)methyl]-1-(1H-pyrazol-5-yl)-4H-quinazoline

C18H13F3N4 — CID 91442304

IUPAC2-[difluoro-(4-fluorophenyl)methyl]-1-(1H-pyrazol-5-yl)-4H-quinazoline
SMILESFc1ccc(C(F)(F)C2=NCc3ccccc3N2c2ccn[nH]2)cc1
InChIInChI=1S/C18H13F3N4/c19-14-7-5-13(6-8-14)18(20,21)17-22-11-12-3-1-2-4-15(12)25(17)16-9-10-23-24-16/h1-10H,11H2,(H,23,24)
InChIKeyUKABGYNZQJUKRZ-UHFFFAOYSA-N
MW342.32 g/mol
LogP4.39
Rot. Bonds3

About 2-[difluoro-(4-fluorophenyl)methyl]-1-(1H-pyrazol-5-yl)-4H-quinazoline

2-[difluoro-(4-fluorophenyl)methyl]-1-(1H-pyrazol-5-yl)-4H-quinazoline (PubChem CID 91442304) has the molecular formula C18H13F3N4 and a molecular weight of 342.32 g/mol. Its IUPAC name is 2-[difluoro-(4-fluorophenyl)methyl]-1-(1H-pyrazol-5-yl)-4H-quinazoline.

Molecular Properties

Compound Name2-[difluoro-(4-fluorophenyl)methyl]-1-(1H-pyrazol-5-yl)-4H-quinazoline
PubChem CID91442304
Molecular FormulaC18H13F3N4
Molecular Weight342.32 g/mol
Exact Mass342.11
IUPAC Name2-[difluoro-(4-fluorophenyl)methyl]-1-(1H-pyrazol-5-yl)-4H-quinazoline
SMILESFc1ccc(C(F)(F)C2=NCc3ccccc3N2c2ccn[nH]2)cc1
InChIInChI=1S/C18H13F3N4/c19-14-7-5-13(6-8-14)18(20,21)17-22-11-12-3-1-2-4-15(12)25(17)16-9-10-23-24-16/h1-10H,11H2,(H,23,24)
InChIKeyUKABGYNZQJUKRZ-UHFFFAOYSA-N
XLogP4.39
TPSA44.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.32
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[difluoro-(4-fluorophenyl)methyl]-1-(1H-pyrazol-5-yl)-4H-quinazoline?
The IUPAC name of 2-[difluoro-(4-fluorophenyl)methyl]-1-(1H-pyrazol-5-yl)-4H-quinazoline (CID 91442304) is 2-[difluoro-(4-fluorophenyl)methyl]-1-(1H-pyrazol-5-yl)-4H-quinazoline.
What is the SMILES notation for 2-[difluoro-(4-fluorophenyl)methyl]-1-(1H-pyrazol-5-yl)-4H-quinazoline?
The canonical SMILES for 2-[difluoro-(4-fluorophenyl)methyl]-1-(1H-pyrazol-5-yl)-4H-quinazoline is Fc1ccc(C(F)(F)C2=NCc3ccccc3N2c2ccn[nH]2)cc1.
What is the InChIKey of 2-[difluoro-(4-fluorophenyl)methyl]-1-(1H-pyrazol-5-yl)-4H-quinazoline?
The InChIKey is UKABGYNZQJUKRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N4/c19-14-7-5-13(6-8-14)18(20,21)17-22-11-12-3-1-2-4-15(12)25(17)16-9-10-23-24-16/h1-10H,11H2,(H,23,24).
What are the key properties of 2-[difluoro-(4-fluorophenyl)methyl]-1-(1H-pyrazol-5-yl)-4H-quinazoline?
2-[difluoro-(4-fluorophenyl)methyl]-1-(1H-pyrazol-5-yl)-4H-quinazoline has a molecular weight of 342.32 g/mol, XLogP of 4.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[difluoro-(4-fluorophenyl)methyl]-1-(1H-pyrazol-5-yl)-4H-quinazoline is sourced from PubChem (CID 91442304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).