2-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline

C29H20Br2N4 — CID 98119818

IUPAC2-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
SMILESBrc1ccc(C2=NN(c3nc(-c4ccccc4)c4ccccc4n3)[C@H](c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C29H20Br2N4/c30-22-14-10-19(11-15-22)26-18-27(20-12-16-23(31)17-13-20)35(34-26)29-32-25-9-5-4-8-24(25)28(33-29)21-6-2-1-3-7-21/h1-17,27H,18H2/t27-/m0/s1
InChIKeyXCWJPHKYWQJXTR-MHZLTWQESA-N
MW584.32 g/mol
LogP8.18
Rot. Bonds4

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

2-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline (PubChem CID 98119818) has the molecular formula C29H20Br2N4 and a molecular weight of 584.32 g/mol. Its IUPAC name is 2-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline.

Molecular Properties

Compound Name2-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
PubChem CID98119818
Molecular FormulaC29H20Br2N4
Molecular Weight584.32 g/mol
Exact Mass582.01
IUPAC Name2-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
SMILESBrc1ccc(C2=NN(c3nc(-c4ccccc4)c4ccccc4n3)[C@H](c3ccc(Br)cc3)C2)cc1
InChIInChI=1S/C29H20Br2N4/c30-22-14-10-19(11-15-22)26-18-27(20-12-16-23(31)17-13-20)35(34-26)29-32-25-9-5-4-8-24(25)28(33-29)21-6-2-1-3-7-21/h1-17,27H,18H2/t27-/m0/s1
InChIKeyXCWJPHKYWQJXTR-MHZLTWQESA-N
XLogP8.18
TPSA41.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.32
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3S)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 25277062
2-[(3S)-3-(3-bromophenyl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 98363082
2-[3-(3-bromophenyl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 47085379
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-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-methyl-4-phenylquinazoline
CID 98119816
4-(4-bromophenyl)-2-[5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-6-phenylpyrimidine
CID 24807566
6-bromo-2-[5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 5049462
2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
CID 41011325
2-[(3S)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 97063960
3-(4-bromophenyl)-2,5-diphenyl-3,4-dihydropyrazole
CID 3089890
2-[(3R)-3-(3-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)quinazoline
CID 98363081
2-[(3S)-3-(3-bromophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)quinazoline
CID 99797583

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline?
The IUPAC name of 2-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline (CID 98119818) is 2-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline.
What is the SMILES notation for 2-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline?
The canonical SMILES for 2-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline is Brc1ccc(C2=NN(c3nc(-c4ccccc4)c4ccccc4n3)[C@H](c3ccc(Br)cc3)C2)cc1.
What is the InChIKey of 2-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline?
The InChIKey is XCWJPHKYWQJXTR-MHZLTWQESA-N. The full InChI is InChI=1S/C29H20Br2N4/c30-22-14-10-19(11-15-22)26-18-27(20-12-16-23(31)17-13-20)35(34-26)29-32-25-9-5-4-8-24(25)28(33-29)21-6-2-1-3-7-21/h1-17,27H,18H2/t27-/m0/s1.
What are the key properties of 2-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline?
2-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline has a molecular weight of 584.32 g/mol, XLogP of 8.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline is sourced from PubChem (CID 98119818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).