2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-3-(4-methoxyphenyl)quinazolin-4-one

C24H18Cl2N4O2 — CID 12867825

IUPAC2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-3-(4-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccc(-n2c(C3CC(c4ccc(Cl)c(Cl)c4)=NN3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H18Cl2N4O2/c1-32-16-9-7-15(8-10-16)30-23(27-20-5-3-2-4-17(20)24(30)31)22-13-21(28-29-22)14-6-11-18(25)19(26)12-14/h2-12,22,29H,13H2,1H3
InChIKeyTZUVSHVMRIOQQO-UHFFFAOYSA-N
MW465.34 g/mol
LogP5.14
Rot. Bonds4

About 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-3-(4-methoxyphenyl)quinazolin-4-one

2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-3-(4-methoxyphenyl)quinazolin-4-one (PubChem CID 12867825) has the molecular formula C24H18Cl2N4O2 and a molecular weight of 465.34 g/mol. Its IUPAC name is 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-3-(4-methoxyphenyl)quinazolin-4-one.

Molecular Properties

Compound Name2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-3-(4-methoxyphenyl)quinazolin-4-one
PubChem CID12867825
Molecular FormulaC24H18Cl2N4O2
Molecular Weight465.34 g/mol
Exact Mass464.08
IUPAC Name2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-3-(4-methoxyphenyl)quinazolin-4-one
SMILESCOc1ccc(-n2c(C3CC(c4ccc(Cl)c(Cl)c4)=NN3)nc3ccccc3c2=O)cc1
InChIInChI=1S/C24H18Cl2N4O2/c1-32-16-9-7-15(8-10-16)30-23(27-20-5-3-2-4-17(20)24(30)31)22-13-21(28-29-22)14-6-11-18(25)19(26)12-14/h2-12,22,29H,13H2,1H3
InChIKeyTZUVSHVMRIOQQO-UHFFFAOYSA-N
XLogP5.14
TPSA68.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.34
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-3-(4-methoxyphenyl)quinazolin-4-one?
The IUPAC name of 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-3-(4-methoxyphenyl)quinazolin-4-one (CID 12867825) is 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-3-(4-methoxyphenyl)quinazolin-4-one.
What is the SMILES notation for 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-3-(4-methoxyphenyl)quinazolin-4-one?
The canonical SMILES for 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-3-(4-methoxyphenyl)quinazolin-4-one is COc1ccc(-n2c(C3CC(c4ccc(Cl)c(Cl)c4)=NN3)nc3ccccc3c2=O)cc1.
What is the InChIKey of 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-3-(4-methoxyphenyl)quinazolin-4-one?
The InChIKey is TZUVSHVMRIOQQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N4O2/c1-32-16-9-7-15(8-10-16)30-23(27-20-5-3-2-4-17(20)24(30)31)22-13-21(28-29-22)14-6-11-18(25)19(26)12-14/h2-12,22,29H,13H2,1H3.
What are the key properties of 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-3-(4-methoxyphenyl)quinazolin-4-one?
2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-3-(4-methoxyphenyl)quinazolin-4-one has a molecular weight of 465.34 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dichlorophenyl)-4,5-dihydro-1H-pyrazol-5-yl]-3-(4-methoxyphenyl)quinazolin-4-one is sourced from PubChem (CID 12867825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).