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

C29H19BrClFN4 — CID 98121629

IUPAC2-[(3R)-5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
SMILESFc1ccccc1[C@H]1CC(c2ccc(Br)cc2)=NN1c1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIInChI=1S/C29H19BrClFN4/c30-20-12-10-18(11-13-20)26-17-27(22-8-4-5-9-24(22)32)36(35-26)29-33-25-15-14-21(31)16-23(25)28(34-29)19-6-2-1-3-7-19/h1-16,27H,17H2/t27-/m1/s1
InChIKeyWJDGRLWWUQJYTH-HHHXNRCGSA-N
MW557.85 g/mol
LogP8.21
Rot. Bonds4

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

2-[(3R)-5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline (PubChem CID 98121629) has the molecular formula C29H19BrClFN4 and a molecular weight of 557.85 g/mol. Its IUPAC name is 2-[(3R)-5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline.

Molecular Properties

Compound Name2-[(3R)-5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
PubChem CID98121629
Molecular FormulaC29H19BrClFN4
Molecular Weight557.85 g/mol
Exact Mass556.05
IUPAC Name2-[(3R)-5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
SMILESFc1ccccc1[C@H]1CC(c2ccc(Br)cc2)=NN1c1nc(-c2ccccc2)c2cc(Cl)ccc2n1
InChIInChI=1S/C29H19BrClFN4/c30-20-12-10-18(11-13-20)26-17-27(22-8-4-5-9-24(22)32)36(35-26)29-33-25-15-14-21(31)16-23(25)28(34-29)19-6-2-1-3-7-19/h1-16,27H,17H2/t27-/m1/s1
InChIKeyWJDGRLWWUQJYTH-HHHXNRCGSA-N
XLogP8.21
TPSA41.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.85
LogP ≤ 58.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
CID 4320040
6-bromo-2-[5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 5049462
2-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
CID 46497600
6-chloro-2-[3-(2-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 3448032
2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
CID 41011325
2-[(3R)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
CID 98257611
6-chloro-2-[(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 25360474
2-[3-(4-bromophenyl)-5-(3-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
CID 71906211
2-[(3R)-3-(3-bromophenyl)-5-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
CID 98326761
6-bromo-2-[3-(2-chlorophenyl)-5-(4-nitrophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 4522253
2-[(3R)-5-(4-bromophenyl)-3-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-methyl-4-phenylquinazoline
CID 97353782
6-chloro-2-[3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 3426398

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline?
The IUPAC name of 2-[(3R)-5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline (CID 98121629) is 2-[(3R)-5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline.
What is the SMILES notation for 2-[(3R)-5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline?
The canonical SMILES for 2-[(3R)-5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline is Fc1ccccc1[C@H]1CC(c2ccc(Br)cc2)=NN1c1nc(-c2ccccc2)c2cc(Cl)ccc2n1.
What is the InChIKey of 2-[(3R)-5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline?
The InChIKey is WJDGRLWWUQJYTH-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H19BrClFN4/c30-20-12-10-18(11-13-20)26-17-27(22-8-4-5-9-24(22)32)36(35-26)29-33-25-15-14-21(31)16-23(25)28(34-29)19-6-2-1-3-7-19/h1-16,27H,17H2/t27-/m1/s1.
What are the key properties of 2-[(3R)-5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline?
2-[(3R)-5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline has a molecular weight of 557.85 g/mol, XLogP of 8.21, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline is sourced from PubChem (CID 98121629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).