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

C30H22BrClN4O — CID 98326761

IUPAC2-[(3R)-3-(3-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
SMILESCOc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@@H](c3cccc(Br)c3)C2)cc1
InChIInChI=1S/C30H22BrClN4O/c1-37-24-13-10-19(11-14-24)27-18-28(21-8-5-9-22(31)16-21)36(35-27)30-33-26-15-12-23(32)17-25(26)29(34-30)20-6-3-2-4-7-20/h2-17,28H,18H2,1H3/t28-/m1/s1
InChIKeyRSLIVVQCLGQNLT-MUUNZHRXSA-N
MW569.89 g/mol
LogP8.08
Rot. Bonds5

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

2-[(3R)-3-(3-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline (PubChem CID 98326761) has the molecular formula C30H22BrClN4O and a molecular weight of 569.89 g/mol. Its IUPAC name is 2-[(3R)-3-(3-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline.

Molecular Properties

Compound Name2-[(3R)-3-(3-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
PubChem CID98326761
Molecular FormulaC30H22BrClN4O
Molecular Weight569.89 g/mol
Exact Mass568.07
IUPAC Name2-[(3R)-3-(3-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
SMILESCOc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@@H](c3cccc(Br)c3)C2)cc1
InChIInChI=1S/C30H22BrClN4O/c1-37-24-13-10-19(11-14-24)27-18-28(21-8-5-9-22(31)16-21)36(35-27)30-33-26-15-12-23(32)17-25(26)29(34-30)20-6-3-2-4-7-20/h2-17,28H,18H2,1H3/t28-/m1/s1
InChIKeyRSLIVVQCLGQNLT-MUUNZHRXSA-N
XLogP8.08
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.89
LogP ≤ 58.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3R)-3-(3-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)quinazoline
CID 98363081
2-[3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
CID 71906211
2-[(3R)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
CID 98257611
2-[(3S)-3-(3-bromophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)quinazoline
CID 99797583
2-[(3S)-3-(3-bromophenyl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 98363082
2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
CID 41011325
2-[3-(3-bromophenyl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 47085379
2-[(3S)-3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-methyl-4-phenylquinazoline
CID 98119816
6-chloro-2-[(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 25360474
6-chloro-2-[3-(4-methoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 3778309
6-chloro-2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 97354079
2-[(3R)-5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
CID 98121629

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(3-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline?
The IUPAC name of 2-[(3R)-3-(3-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline (CID 98326761) is 2-[(3R)-3-(3-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline.
What is the SMILES notation for 2-[(3R)-3-(3-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline?
The canonical SMILES for 2-[(3R)-3-(3-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline is COc1ccc(C2=NN(c3nc(-c4ccccc4)c4cc(Cl)ccc4n3)[C@@H](c3cccc(Br)c3)C2)cc1.
What is the InChIKey of 2-[(3R)-3-(3-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline?
The InChIKey is RSLIVVQCLGQNLT-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H22BrClN4O/c1-37-24-13-10-19(11-14-24)27-18-28(21-8-5-9-22(31)16-21)36(35-27)30-33-26-15-12-23(32)17-25(26)29(34-30)20-6-3-2-4-7-20/h2-17,28H,18H2,1H3/t28-/m1/s1.
What are the key properties of 2-[(3R)-3-(3-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline?
2-[(3R)-3-(3-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline has a molecular weight of 569.89 g/mol, XLogP of 8.08, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-(3-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline is sourced from PubChem (CID 98326761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).