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

C30H22BrClN4O — CID 98257611

IUPAC2-[(3R)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
SMILESCOc1ccccc1[C@H]1CC(c2cccc(Br)c2)=NN1c1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIInChI=1S/C30H22BrClN4O/c1-37-28-13-6-5-12-23(28)27-18-26(20-10-7-11-21(31)16-20)35-36(27)30-33-25-15-14-22(32)17-24(25)29(34-30)19-8-3-2-4-9-19/h2-17,27H,18H2,1H3/t27-/m1/s1
InChIKeyPADYHAUVLSVXGT-HHHXNRCGSA-N
MW569.89 g/mol
LogP8.08
Rot. Bonds5

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

2-[(3R)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline (PubChem CID 98257611) has the molecular formula C30H22BrClN4O and a molecular weight of 569.89 g/mol. Its IUPAC name is 2-[(3R)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline.

Molecular Properties

Compound Name2-[(3R)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
PubChem CID98257611
Molecular FormulaC30H22BrClN4O
Molecular Weight569.89 g/mol
Exact Mass568.07
IUPAC Name2-[(3R)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
SMILESCOc1ccccc1[C@H]1CC(c2cccc(Br)c2)=NN1c1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIInChI=1S/C30H22BrClN4O/c1-37-28-13-6-5-12-23(28)27-18-26(20-10-7-11-21(31)16-20)35-36(27)30-33-25-15-14-22(32)17-24(25)29(34-30)19-8-3-2-4-9-19/h2-17,27H,18H2,1H3/t27-/m1/s1
InChIKeyPADYHAUVLSVXGT-HHHXNRCGSA-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
6-chloro-2-[(3S)-3-(2,5-dimethoxyphenyl)-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 97354079
2-[3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
CID 71906211
6-chloro-2-[3-(2,3-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 3658207
6-chloro-2-[3-(2-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 3448032
2-[5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
CID 4320040
2-[(3R)-5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
CID 98121629
6-chloro-2-[(3R)-3-(2,4-dimethoxyphenyl)-5-thiophen-2-yl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 98257508
6-chloro-2-[3-(furan-2-yl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 3592681
6-chloro-2-[(3R)-3-(furan-2-yl)-5-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 41035430
2-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
CID 46497600
2-[(3R)-3-(3-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-4-(4-chlorophenyl)quinazoline
CID 98363081

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline?
The IUPAC name of 2-[(3R)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline (CID 98257611) is 2-[(3R)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline.
What is the SMILES notation for 2-[(3R)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline?
The canonical SMILES for 2-[(3R)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline is COc1ccccc1[C@H]1CC(c2cccc(Br)c2)=NN1c1nc(-c2ccccc2)c2cc(Cl)ccc2n1.
What is the InChIKey of 2-[(3R)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline?
The InChIKey is PADYHAUVLSVXGT-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H22BrClN4O/c1-37-28-13-6-5-12-23(28)27-18-26(20-10-7-11-21(31)16-20)35-36(27)30-33-25-15-14-22(32)17-24(25)29(34-30)19-8-3-2-4-9-19/h2-17,27H,18H2,1H3/t27-/m1/s1.
What are the key properties of 2-[(3R)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline?
2-[(3R)-5-(3-bromophenyl)-3-(2-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)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline is sourced from PubChem (CID 98257611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).