[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-[4-[(6-chloro-4-phenylquinazolin-2-yl)amino]phenyl]methanone

C38H30ClN5O3 — CID 46497380

IUPAC[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-[4-[(6-chloro-4-phenylquinazolin-2-yl)amino]phenyl]methanone
SMILESCOc1ccc(C2=NN(C(=O)c3ccc(Nc4nc(-c5ccccc5)c5cc(Cl)ccc5n4)cc3)C(c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C38H30ClN5O3/c1-46-30-17-10-24(11-18-30)34-23-35(25-12-19-31(47-2)20-13-25)44(43-34)37(45)27-8-15-29(16-9-27)40-38-41-33-21-14-28(39)22-32(33)36(42-38)26-6-4-3-5-7-26/h3-22,35H,23H2,1-2H3,(H,40,41,42)
InChIKeySDTWHUNWRYNJCZ-UHFFFAOYSA-N
MW640.14 g/mol
LogP8.70
Rot. Bonds8

About [3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-[4-[(6-chloro-4-phenylquinazolin-2-yl)amino]phenyl]methanone

[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-[4-[(6-chloro-4-phenylquinazolin-2-yl)amino]phenyl]methanone (PubChem CID 46497380) has the molecular formula C38H30ClN5O3 and a molecular weight of 640.14 g/mol. Its IUPAC name is [3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-[4-[(6-chloro-4-phenylquinazolin-2-yl)amino]phenyl]methanone.

Molecular Properties

Compound Name[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-[4-[(6-chloro-4-phenylquinazolin-2-yl)amino]phenyl]methanone
PubChem CID46497380
Molecular FormulaC38H30ClN5O3
Molecular Weight640.14 g/mol
Exact Mass639.20
IUPAC Name[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-[4-[(6-chloro-4-phenylquinazolin-2-yl)amino]phenyl]methanone
SMILESCOc1ccc(C2=NN(C(=O)c3ccc(Nc4nc(-c5ccccc5)c5cc(Cl)ccc5n4)cc3)C(c3ccc(OC)cc3)C2)cc1
InChIInChI=1S/C38H30ClN5O3/c1-46-30-17-10-24(11-18-30)34-23-35(25-12-19-31(47-2)20-13-25)44(43-34)37(45)27-8-15-29(16-9-27)40-38-41-33-21-14-28(39)22-32(33)36(42-38)26-6-4-3-5-7-26/h3-22,35H,23H2,1-2H3,(H,40,41,42)
InChIKeySDTWHUNWRYNJCZ-UHFFFAOYSA-N
XLogP8.70
TPSA88.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.14
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(4-methoxyphenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3753761
[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-(4-methoxyphenyl)methanone
CID 71198157
[2-[(3R)-2-benzoyl-3-(4-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-4-chlorophenyl] benzoate
CID 41064883
(4-bromophenyl)-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 7233080
[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-(4-nitrophenyl)methanone
CID 4073138
[5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
CID 4550586
[(3S)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-pyridin-3-ylmethanone
CID 7590767
(4-chloro-3-nitrophenyl)-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 40786528
[5-(6-chloro-2-methyl-4-phenylquinolin-3-yl)-3-phenyl-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3102931
[(3R)-3-(2-chloro-7-methoxyquinolin-3-yl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 40909960
[5-(2-hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-phenylmethanone
CID 3824617
1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
CID 2960227

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-[4-[(6-chloro-4-phenylquinazolin-2-yl)amino]phenyl]methanone?
The IUPAC name of [3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-[4-[(6-chloro-4-phenylquinazolin-2-yl)amino]phenyl]methanone (CID 46497380) is [3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-[4-[(6-chloro-4-phenylquinazolin-2-yl)amino]phenyl]methanone.
What is the SMILES notation for [3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-[4-[(6-chloro-4-phenylquinazolin-2-yl)amino]phenyl]methanone?
The canonical SMILES for [3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-[4-[(6-chloro-4-phenylquinazolin-2-yl)amino]phenyl]methanone is COc1ccc(C2=NN(C(=O)c3ccc(Nc4nc(-c5ccccc5)c5cc(Cl)ccc5n4)cc3)C(c3ccc(OC)cc3)C2)cc1.
What is the InChIKey of [3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-[4-[(6-chloro-4-phenylquinazolin-2-yl)amino]phenyl]methanone?
The InChIKey is SDTWHUNWRYNJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30ClN5O3/c1-46-30-17-10-24(11-18-30)34-23-35(25-12-19-31(47-2)20-13-25)44(43-34)37(45)27-8-15-29(16-9-27)40-38-41-33-21-14-28(39)22-32(33)36(42-38)26-6-4-3-5-7-26/h3-22,35H,23H2,1-2H3,(H,40,41,42).
What are the key properties of [3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-[4-[(6-chloro-4-phenylquinazolin-2-yl)amino]phenyl]methanone?
[3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-[4-[(6-chloro-4-phenylquinazolin-2-yl)amino]phenyl]methanone has a molecular weight of 640.14 g/mol, XLogP of 8.70, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-[4-[(6-chloro-4-phenylquinazolin-2-yl)amino]phenyl]methanone is sourced from PubChem (CID 46497380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).