1-methyl-4-[4-methyl-3-[2-(methylamino)quinazolin-7-yl]oxybenzoyl]-2,5-diphenylpyrazol-3-one

C33H27N5O3 — CID 118730411

IUPAC1-methyl-4-[4-methyl-3-[2-(methylamino)quinazolin-7-yl]oxybenzoyl]-2,5-diphenylpyrazol-3-one
SMILESCNc1ncc2ccc(Oc3cc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)ccc3C)cc2n1
InChIInChI=1S/C33H27N5O3/c1-21-14-15-23(18-28(21)41-26-17-16-24-20-35-33(34-2)36-27(24)19-26)31(39)29-30(22-10-6-4-7-11-22)37(3)38(32(29)40)25-12-8-5-9-13-25/h4-20H,1-3H3,(H,34,35,36)
InChIKeyQLCVZRYQHBSADC-UHFFFAOYSA-N
MW541.61 g/mol
LogP6.16
Rot. Bonds7

About 1-methyl-4-[4-methyl-3-[2-(methylamino)quinazolin-7-yl]oxybenzoyl]-2,5-diphenylpyrazol-3-one

1-methyl-4-[4-methyl-3-[2-(methylamino)quinazolin-7-yl]oxybenzoyl]-2,5-diphenylpyrazol-3-one (PubChem CID 118730411) has the molecular formula C33H27N5O3 and a molecular weight of 541.61 g/mol. Its IUPAC name is 1-methyl-4-[4-methyl-3-[2-(methylamino)quinazolin-7-yl]oxybenzoyl]-2,5-diphenylpyrazol-3-one.

Molecular Properties

Compound Name1-methyl-4-[4-methyl-3-[2-(methylamino)quinazolin-7-yl]oxybenzoyl]-2,5-diphenylpyrazol-3-one
PubChem CID118730411
Molecular FormulaC33H27N5O3
Molecular Weight541.61 g/mol
Exact Mass541.21
IUPAC Name1-methyl-4-[4-methyl-3-[2-(methylamino)quinazolin-7-yl]oxybenzoyl]-2,5-diphenylpyrazol-3-one
SMILESCNc1ncc2ccc(Oc3cc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)ccc3C)cc2n1
InChIInChI=1S/C33H27N5O3/c1-21-14-15-23(18-28(21)41-26-17-16-24-20-35-33(34-2)36-27(24)19-26)31(39)29-30(22-10-6-4-7-11-22)37(3)38(32(29)40)25-12-8-5-9-13-25/h4-20H,1-3H3,(H,34,35,36)
InChIKeyQLCVZRYQHBSADC-UHFFFAOYSA-N
XLogP6.16
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.61
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[4-methyl-3-[2-(methylamino)quinazolin-7-yl]oxybenzoyl]-2,5-diphenylpyrazol-3-one?
The IUPAC name of 1-methyl-4-[4-methyl-3-[2-(methylamino)quinazolin-7-yl]oxybenzoyl]-2,5-diphenylpyrazol-3-one (CID 118730411) is 1-methyl-4-[4-methyl-3-[2-(methylamino)quinazolin-7-yl]oxybenzoyl]-2,5-diphenylpyrazol-3-one.
What is the SMILES notation for 1-methyl-4-[4-methyl-3-[2-(methylamino)quinazolin-7-yl]oxybenzoyl]-2,5-diphenylpyrazol-3-one?
The canonical SMILES for 1-methyl-4-[4-methyl-3-[2-(methylamino)quinazolin-7-yl]oxybenzoyl]-2,5-diphenylpyrazol-3-one is CNc1ncc2ccc(Oc3cc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)ccc3C)cc2n1.
What is the InChIKey of 1-methyl-4-[4-methyl-3-[2-(methylamino)quinazolin-7-yl]oxybenzoyl]-2,5-diphenylpyrazol-3-one?
The InChIKey is QLCVZRYQHBSADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N5O3/c1-21-14-15-23(18-28(21)41-26-17-16-24-20-35-33(34-2)36-27(24)19-26)31(39)29-30(22-10-6-4-7-11-22)37(3)38(32(29)40)25-12-8-5-9-13-25/h4-20H,1-3H3,(H,34,35,36).
What are the key properties of 1-methyl-4-[4-methyl-3-[2-(methylamino)quinazolin-7-yl]oxybenzoyl]-2,5-diphenylpyrazol-3-one?
1-methyl-4-[4-methyl-3-[2-(methylamino)quinazolin-7-yl]oxybenzoyl]-2,5-diphenylpyrazol-3-one has a molecular weight of 541.61 g/mol, XLogP of 6.16, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[4-methyl-3-[2-(methylamino)quinazolin-7-yl]oxybenzoyl]-2,5-diphenylpyrazol-3-one is sourced from PubChem (CID 118730411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).