2-[(3S)-3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-methyl-4-phenylquinazoline

C31H25BrN4O — CID 98119816

IUPAC2-[(3S)-3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-methyl-4-phenylquinazoline
SMILESCOc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(C)ccc4n3)[C@H](c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C31H25BrN4O/c1-20-8-17-27-26(18-20)30(23-6-4-3-5-7-23)34-31(33-27)36-29(22-9-13-24(32)14-10-22)19-28(35-36)21-11-15-25(37-2)16-12-21/h3-18,29H,19H2,1-2H3/t29-/m0/s1
InChIKeyQUGAHWHBVWCLAL-LJAQVGFWSA-N
MW549.47 g/mol
LogP7.73
Rot. Bonds5

About 2-[(3S)-3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-methyl-4-phenylquinazoline

2-[(3S)-3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-methyl-4-phenylquinazoline (PubChem CID 98119816) has the molecular formula C31H25BrN4O and a molecular weight of 549.47 g/mol. Its IUPAC name is 2-[(3S)-3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-methyl-4-phenylquinazoline.

Molecular Properties

Compound Name2-[(3S)-3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-methyl-4-phenylquinazoline
PubChem CID98119816
Molecular FormulaC31H25BrN4O
Molecular Weight549.47 g/mol
Exact Mass548.12
IUPAC Name2-[(3S)-3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-methyl-4-phenylquinazoline
SMILESCOc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(C)ccc4n3)[C@H](c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C31H25BrN4O/c1-20-8-17-27-26(18-20)30(23-6-4-3-5-7-23)34-31(33-27)36-29(22-9-13-24(32)14-10-22)19-28(35-36)21-11-15-25(37-2)16-12-21/h3-18,29H,19H2,1-2H3/t29-/m0/s1
InChIKeyQUGAHWHBVWCLAL-LJAQVGFWSA-N
XLogP7.73
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.47
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-methyl-4-phenylquinazoline
CID 97353782
2-[(3S)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 25277062
2-[3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
CID 71906211
2-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 98119818
2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
CID 41011325
2-[(3R)-3-(3-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
CID 98326761
6-chloro-2-[(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 25360474
6-bromo-2-[(3R)-5-(4-methoxyphenyl)-3-(2-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 100750288
2-[(3R)-3-(3-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)quinazoline
CID 98363081
4-[(3R)-2-(6-chloro-4-phenylquinazolin-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-3-yl]-N,N-dimethylaniline
CID 40916471
2-[3-(3-bromophenyl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 47085379
2-[(3S)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 97063960

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-methyl-4-phenylquinazoline?
The IUPAC name of 2-[(3S)-3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-methyl-4-phenylquinazoline (CID 98119816) is 2-[(3S)-3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-methyl-4-phenylquinazoline.
What is the SMILES notation for 2-[(3S)-3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-methyl-4-phenylquinazoline?
The canonical SMILES for 2-[(3S)-3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-methyl-4-phenylquinazoline is COc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(C)ccc4n3)[C@H](c3ccc(Br)cc3)C2)cc1.
What is the InChIKey of 2-[(3S)-3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-methyl-4-phenylquinazoline?
The InChIKey is QUGAHWHBVWCLAL-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H25BrN4O/c1-20-8-17-27-26(18-20)30(23-6-4-3-5-7-23)34-31(33-27)36-29(22-9-13-24(32)14-10-22)19-28(35-36)21-11-15-25(37-2)16-12-21/h3-18,29H,19H2,1-2H3/t29-/m0/s1.
What are the key properties of 2-[(3S)-3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-methyl-4-phenylquinazoline?
2-[(3S)-3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-methyl-4-phenylquinazoline has a molecular weight of 549.47 g/mol, XLogP of 7.73, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-methyl-4-phenylquinazoline is sourced from PubChem (CID 98119816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).