2-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline

C38H26BrClN6 — CID 46497600

IUPAC2-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
SMILESClc1ccc2nc(N3N=C(c4ccc(Br)cc4)CC3c3cn(-c4ccccc4)nc3-c3ccccc3)nc(-c3ccccc3)c2c1
InChIInChI=1S/C38H26BrClN6/c39-28-18-16-25(17-19-28)34-23-35(32-24-45(30-14-8-3-9-15-30)44-37(32)27-12-6-2-7-13-27)46(43-34)38-41-33-21-20-29(40)22-31(33)36(42-38)26-10-4-1-5-11-26/h1-22,24,35H,23H2
InChIKeyJAJAKKCQEPKSLY-UHFFFAOYSA-N
MW682.03 g/mol
LogP9.92
Rot. Bonds6

About 2-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline

2-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline (PubChem CID 46497600) has the molecular formula C38H26BrClN6 and a molecular weight of 682.03 g/mol. Its IUPAC name is 2-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline.

Molecular Properties

Compound Name2-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
PubChem CID46497600
Molecular FormulaC38H26BrClN6
Molecular Weight682.03 g/mol
Exact Mass680.11
IUPAC Name2-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
SMILESClc1ccc2nc(N3N=C(c4ccc(Br)cc4)CC3c3cn(-c4ccccc4)nc3-c3ccccc3)nc(-c3ccccc3)c2c1
InChIInChI=1S/C38H26BrClN6/c39-28-18-16-25(17-19-28)34-23-35(32-24-45(30-14-8-3-9-15-30)44-37(32)27-12-6-2-7-13-27)46(43-34)38-41-33-21-20-29(40)22-31(33)36(42-38)26-10-4-1-5-11-26/h1-22,24,35H,23H2
InChIKeyJAJAKKCQEPKSLY-UHFFFAOYSA-N
XLogP9.92
TPSA59.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.03
LogP ≤ 59.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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-[3-(2-chlorophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 3448032
6-bromo-2-[5-(4-bromophenyl)-3-(2-fluorophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 5049462
1-(4-bromophenyl)-4-(2,5-diphenyl-3,4-dihydropyrazol-3-yl)-3-(4-methylphenyl)pyrazole
CID 118734047
2-[(3R)-3,5-bis(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
CID 41011325
6-chloro-2-[(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 25360474
2-[(3R)-5-(3-bromophenyl)-3-(2-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline
CID 98257611
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-chloro-2-[3-(furan-2-yl)-5-phenyl-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 3426398
2-[(3S)-3,5-bis(4-bromophenyl)-3,4-dihydropyrazol-2-yl]-4-phenylquinazoline
CID 98119818

Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline?
The IUPAC name of 2-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline (CID 46497600) is 2-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline.
What is the SMILES notation for 2-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline?
The canonical SMILES for 2-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline is Clc1ccc2nc(N3N=C(c4ccc(Br)cc4)CC3c3cn(-c4ccccc4)nc3-c3ccccc3)nc(-c3ccccc3)c2c1.
What is the InChIKey of 2-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline?
The InChIKey is JAJAKKCQEPKSLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26BrClN6/c39-28-18-16-25(17-19-28)34-23-35(32-24-45(30-14-8-3-9-15-30)44-37(32)27-12-6-2-7-13-27)46(43-34)38-41-33-21-20-29(40)22-31(33)36(42-38)26-10-4-1-5-11-26/h1-22,24,35H,23H2.
What are the key properties of 2-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline?
2-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline has a molecular weight of 682.03 g/mol, XLogP of 9.92, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromophenyl)-3-(1,3-diphenylpyrazol-4-yl)-3,4-dihydropyrazol-2-yl]-6-chloro-4-phenylquinazoline is sourced from PubChem (CID 46497600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).