2-[(3R)-3-(3-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)quinazoline

C30H22BrClN4O — CID 98363081

IUPAC2-[(3R)-3-(3-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)quinazoline
SMILESCOc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)c4ccccc4n3)[C@@H](c3cccc(Br)c3)C2)cc1
InChIInChI=1S/C30H22BrClN4O/c1-37-24-15-11-19(12-16-24)27-18-28(21-5-4-6-22(31)17-21)36(35-27)30-33-26-8-3-2-7-25(26)29(34-30)20-9-13-23(32)14-10-20/h2-17,28H,18H2,1H3/t28-/m1/s1
InChIKeyKPFDFZYMLHWXRX-MUUNZHRXSA-N
MW569.89 g/mol
LogP8.08
Rot. Bonds5

About 2-[(3R)-3-(3-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)quinazoline

2-[(3R)-3-(3-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)quinazoline (PubChem CID 98363081) 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]-4-(4-chlorophenyl)quinazoline.

Molecular Properties

Compound Name2-[(3R)-3-(3-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)quinazoline
PubChem CID98363081
Molecular FormulaC30H22BrClN4O
Molecular Weight569.89 g/mol
Exact Mass568.07
IUPAC Name2-[(3R)-3-(3-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)quinazoline
SMILESCOc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)c4ccccc4n3)[C@@H](c3cccc(Br)c3)C2)cc1
InChIInChI=1S/C30H22BrClN4O/c1-37-24-15-11-19(12-16-24)27-18-28(21-5-4-6-22(31)17-21)36(35-27)30-33-26-8-3-2-7-25(26)29(34-30)20-9-13-23(32)14-10-20/h2-17,28H,18H2,1H3/t28-/m1/s1
InChIKeyKPFDFZYMLHWXRX-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]-6-chloro-4-phenylquinazoline
CID 98326761
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-[3-(3-bromophenyl)-5-(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 47085379
4-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]quinazoline
CID 71906210
2-[(3S)-5-(3-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 97063960
2-[5-(4-methoxyphenyl)-3-(3-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-(4-methylphenyl)quinazoline
CID 3121120
2-[3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
CID 71906211
4-(4-chlorophenyl)-2-[(3R)-3-(3-fluorophenyl)-5-(3-methylphenyl)-3,4-dihydropyrazol-2-yl]quinazoline
CID 99797624
2-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 98119818
2-[(3S)-3-(4-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-methyl-4-phenylquinazoline
CID 98119816
2-[(3S)-3-(4-bromophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 25277062

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-3-(3-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)quinazoline?
The IUPAC name of 2-[(3R)-3-(3-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)quinazoline (CID 98363081) is 2-[(3R)-3-(3-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)quinazoline.
What is the SMILES notation for 2-[(3R)-3-(3-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)quinazoline?
The canonical SMILES for 2-[(3R)-3-(3-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)quinazoline is COc1ccc(C2=NN(c3nc(-c4ccc(Cl)cc4)c4ccccc4n3)[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]-4-(4-chlorophenyl)quinazoline?
The InChIKey is KPFDFZYMLHWXRX-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H22BrClN4O/c1-37-24-15-11-19(12-16-24)27-18-28(21-5-4-6-22(31)17-21)36(35-27)30-33-26-8-3-2-7-25(26)29(34-30)20-9-13-23(32)14-10-20/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]-4-(4-chlorophenyl)quinazoline?
2-[(3R)-3-(3-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)quinazoline 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]-4-(4-chlorophenyl)quinazoline is sourced from PubChem (CID 98363081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).