4-[4-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-1-methyl-2,6-diphenylpyridin-1-ium

C39H31BrN3+ — CID 98328852

IUPAC4-[4-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-1-methyl-2,6-diphenylpyridin-1-ium
SMILESC[n+]1c(-c2ccccc2)cc(-c2ccc(N3N=C(c4ccc(Br)cc4)C[C@@H]3c3ccccc3)cc2)cc1-c1ccccc1
InChIInChI=1S/C39H31BrN3/c1-42-37(30-11-5-2-6-12-30)25-33(26-38(42)31-13-7-3-8-14-31)28-19-23-35(24-20-28)43-39(32-15-9-4-10-16-32)27-36(41-43)29-17-21-34(40)22-18-29/h2-26,39H,27H2,1H3/q+1/t39-/m1/s1
InChIKeyOKXMUDDQHRYMDB-LDLOPFEMSA-N
MW621.60 g/mol
LogP9.63
Rot. Bonds6

About 4-[4-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-1-methyl-2,6-diphenylpyridin-1-ium

4-[4-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-1-methyl-2,6-diphenylpyridin-1-ium (PubChem CID 98328852) has the molecular formula C39H31BrN3+ and a molecular weight of 621.60 g/mol. Its IUPAC name is 4-[4-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-1-methyl-2,6-diphenylpyridin-1-ium.

Molecular Properties

Compound Name4-[4-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-1-methyl-2,6-diphenylpyridin-1-ium
PubChem CID98328852
Molecular FormulaC39H31BrN3+
Molecular Weight621.60 g/mol
Exact Mass620.17
IUPAC Name4-[4-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-1-methyl-2,6-diphenylpyridin-1-ium
SMILESC[n+]1c(-c2ccccc2)cc(-c2ccc(N3N=C(c4ccc(Br)cc4)C[C@@H]3c3ccccc3)cc2)cc1-c1ccccc1
InChIInChI=1S/C39H31BrN3/c1-42-37(30-11-5-2-6-12-30)25-33(26-38(42)31-13-7-3-8-14-31)28-19-23-35(24-20-28)43-39(32-15-9-4-10-16-32)27-36(41-43)29-17-21-34(40)22-18-29/h2-26,39H,27H2,1H3/q+1/t39-/m1/s1
InChIKeyOKXMUDDQHRYMDB-LDLOPFEMSA-N
XLogP9.63
TPSA19.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.60
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(3R)-2-(4-bromophenyl)-3,5-diphenyl-3,4-dihydropyrazole
CID 7071800
3-(4-bromophenyl)-2,5-diphenyl-3,4-dihydropyrazole
CID 3089890
1-butyl-4-[4-[(3S)-3,5-diphenyl-3,4-dihydropyrazol-2-yl]phenyl]-2,6-diphenylpyridin-1-ium
CID 98328853
(3R)-5-(4-bromophenyl)-2-(3-fluorophenyl)-3-phenyl-3,4-dihydropyrazole
CID 7452769
(3R)-5-(4-bromophenyl)-3-(4-chlorophenyl)-2-phenyl-3,4-dihydropyrazole
CID 7277369
(3R)-5-(4-bromophenyl)-2-phenyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazole
CID 7290397
4-(4-bromophenyl)-2-[5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]-6-phenylpyrimidine
CID 24807566
4-[4-[(3R)-5-(4-methoxyphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-2,6-diphenylpyridine
CID 98593755
2,3-bis(4-bromophenyl)-5-(4-chlorophenyl)-3,4-dihydropyrazole
CID 3142862
3-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]aniline
CID 3434506
5-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-2-methylpyridine
CID 101073019
(3S)-3-(4-bromophenyl)-2-(2-fluorophenyl)-5-phenyl-3,4-dihydropyrazole
CID 7453348

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-1-methyl-2,6-diphenylpyridin-1-ium?
The IUPAC name of 4-[4-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-1-methyl-2,6-diphenylpyridin-1-ium (CID 98328852) is 4-[4-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-1-methyl-2,6-diphenylpyridin-1-ium.
What is the SMILES notation for 4-[4-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-1-methyl-2,6-diphenylpyridin-1-ium?
The canonical SMILES for 4-[4-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-1-methyl-2,6-diphenylpyridin-1-ium is C[n+]1c(-c2ccccc2)cc(-c2ccc(N3N=C(c4ccc(Br)cc4)C[C@@H]3c3ccccc3)cc2)cc1-c1ccccc1.
What is the InChIKey of 4-[4-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-1-methyl-2,6-diphenylpyridin-1-ium?
The InChIKey is OKXMUDDQHRYMDB-LDLOPFEMSA-N. The full InChI is InChI=1S/C39H31BrN3/c1-42-37(30-11-5-2-6-12-30)25-33(26-38(42)31-13-7-3-8-14-31)28-19-23-35(24-20-28)43-39(32-15-9-4-10-16-32)27-36(41-43)29-17-21-34(40)22-18-29/h2-26,39H,27H2,1H3/q+1/t39-/m1/s1.
What are the key properties of 4-[4-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-1-methyl-2,6-diphenylpyridin-1-ium?
4-[4-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-1-methyl-2,6-diphenylpyridin-1-ium has a molecular weight of 621.60 g/mol, XLogP of 9.63, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(3R)-5-(4-bromophenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-1-methyl-2,6-diphenylpyridin-1-ium is sourced from PubChem (CID 98328852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).