3-(4-methylphenyl)-5-[2-[5-[2-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]pentoxy]phenyl]-2-phenyl-3,4-dihydropyrazole

C49H48N4O2 — CID 102344163

IUPAC3-(4-methylphenyl)-5-[2-[5-[2-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]pentoxy]phenyl]-2-phenyl-3,4-dihydropyrazole
SMILESCc1ccc(C2CC(c3ccccc3OCCCCCOc3ccccc3C3=NN(c4ccccc4)C(c4ccc(C)cc4)C3)=NN2c2ccccc2)cc1
InChIInChI=1S/C49H48N4O2/c1-36-24-28-38(29-25-36)46-34-44(50-52(46)40-16-6-3-7-17-40)42-20-10-12-22-48(42)54-32-14-5-15-33-55-49-23-13-11-21-43(49)45-35-47(39-30-26-37(2)27-31-39)53(51-45)41-18-8-4-9-19-41/h3-4,6-13,16-31,46-47H,5,14-15,32-35H2,1-2H3
InChIKeyLJCMRQAEERWQAB-UHFFFAOYSA-N
MW724.95 g/mol
LogP11.64
Rot. Bonds14

About 3-(4-methylphenyl)-5-[2-[5-[2-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]pentoxy]phenyl]-2-phenyl-3,4-dihydropyrazole

3-(4-methylphenyl)-5-[2-[5-[2-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]pentoxy]phenyl]-2-phenyl-3,4-dihydropyrazole (PubChem CID 102344163) has the molecular formula C49H48N4O2 and a molecular weight of 724.95 g/mol. Its IUPAC name is 3-(4-methylphenyl)-5-[2-[5-[2-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]pentoxy]phenyl]-2-phenyl-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(4-methylphenyl)-5-[2-[5-[2-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]pentoxy]phenyl]-2-phenyl-3,4-dihydropyrazole
PubChem CID102344163
Molecular FormulaC49H48N4O2
Molecular Weight724.95 g/mol
Exact Mass724.38
IUPAC Name3-(4-methylphenyl)-5-[2-[5-[2-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]pentoxy]phenyl]-2-phenyl-3,4-dihydropyrazole
SMILESCc1ccc(C2CC(c3ccccc3OCCCCCOc3ccccc3C3=NN(c4ccccc4)C(c4ccc(C)cc4)C3)=NN2c2ccccc2)cc1
InChIInChI=1S/C49H48N4O2/c1-36-24-28-38(29-25-36)46-34-44(50-52(46)40-16-6-3-7-17-40)42-20-10-12-22-48(42)54-32-14-5-15-33-55-49-23-13-11-21-43(49)45-35-47(39-30-26-37(2)27-31-39)53(51-45)41-18-8-4-9-19-41/h3-4,6-13,16-31,46-47H,5,14-15,32-35H2,1-2H3
InChIKeyLJCMRQAEERWQAB-UHFFFAOYSA-N
XLogP11.64
TPSA49.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.95
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(4-chlorophenyl)-5-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 7065390
N,N-dimethyl-4-[5-(2-methylphenyl)-2-phenyl-3,4-dihydropyrazol-3-yl]aniline
CID 11405575
5-(furan-2-yl)-3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 171349522
2-[(3R)-2,3-diphenyl-3,4-dihydropyrazol-5-yl]phenol
CID 135772224
4-[5-(4-methylphenyl)-3-phenyl-3,4-dihydropyrazol-2-yl]benzaldehyde
CID 3756212
(3S)-5-(2-fluorophenyl)-2,3-diphenyl-3,4-dihydropyrazole
CID 101464946
3-(2-methoxyphenyl)-5-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazole
CID 3714148
(3S)-3-[3-[10-[3-[(3R)-2,5-diphenyl-3,4-dihydropyrazol-3-yl]phenoxy]decoxy]phenyl]-2,5-diphenyl-3,4-dihydropyrazole
CID 139235423
3-(4-fluorophenyl)-2-(4-methylphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazole
CID 134613023
4-[3-(4-methoxyphenyl)-5-(2-methylphenyl)-3,4-dihydropyrazol-2-yl]benzoic acid
CID 164620461
5-[3-(4-bromophenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]-2-methylpyridine
CID 101073019
(3R)-3-(4-chlorophenyl)-2-(3,4-dichlorophenyl)-5-(2-methoxyphenyl)-3,4-dihydropyrazole
CID 26464811

Frequently Asked Questions

What is the IUPAC name of 3-(4-methylphenyl)-5-[2-[5-[2-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]pentoxy]phenyl]-2-phenyl-3,4-dihydropyrazole?
The IUPAC name of 3-(4-methylphenyl)-5-[2-[5-[2-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]pentoxy]phenyl]-2-phenyl-3,4-dihydropyrazole (CID 102344163) is 3-(4-methylphenyl)-5-[2-[5-[2-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]pentoxy]phenyl]-2-phenyl-3,4-dihydropyrazole.
What is the SMILES notation for 3-(4-methylphenyl)-5-[2-[5-[2-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]pentoxy]phenyl]-2-phenyl-3,4-dihydropyrazole?
The canonical SMILES for 3-(4-methylphenyl)-5-[2-[5-[2-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]pentoxy]phenyl]-2-phenyl-3,4-dihydropyrazole is Cc1ccc(C2CC(c3ccccc3OCCCCCOc3ccccc3C3=NN(c4ccccc4)C(c4ccc(C)cc4)C3)=NN2c2ccccc2)cc1.
What is the InChIKey of 3-(4-methylphenyl)-5-[2-[5-[2-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]pentoxy]phenyl]-2-phenyl-3,4-dihydropyrazole?
The InChIKey is LJCMRQAEERWQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H48N4O2/c1-36-24-28-38(29-25-36)46-34-44(50-52(46)40-16-6-3-7-17-40)42-20-10-12-22-48(42)54-32-14-5-15-33-55-49-23-13-11-21-43(49)45-35-47(39-30-26-37(2)27-31-39)53(51-45)41-18-8-4-9-19-41/h3-4,6-13,16-31,46-47H,5,14-15,32-35H2,1-2H3.
What are the key properties of 3-(4-methylphenyl)-5-[2-[5-[2-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]pentoxy]phenyl]-2-phenyl-3,4-dihydropyrazole?
3-(4-methylphenyl)-5-[2-[5-[2-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]pentoxy]phenyl]-2-phenyl-3,4-dihydropyrazole has a molecular weight of 724.95 g/mol, XLogP of 11.64, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylphenyl)-5-[2-[5-[2-[3-(4-methylphenyl)-2-phenyl-3,4-dihydropyrazol-5-yl]phenoxy]pentoxy]phenyl]-2-phenyl-3,4-dihydropyrazole is sourced from PubChem (CID 102344163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).