2-[2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-phenyl-3,4-dihydropyrazol-5-yl]phenol

C24H18N4O3S — CID 135928285

IUPAC2-[2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-phenyl-3,4-dihydropyrazol-5-yl]phenol
SMILESO=[N+]([O-])c1cccc(-c2csc(N3N=C(c4ccccc4O)CC3c3ccccc3)n2)c1
InChIInChI=1S/C24H18N4O3S/c29-23-12-5-4-11-19(23)20-14-22(16-7-2-1-3-8-16)27(26-20)24-25-21(15-32-24)17-9-6-10-18(13-17)28(30)31/h1-13,15,22,29H,14H2
InChIKeyWPVZJEKCFRWBPQ-UHFFFAOYSA-N
MW442.50 g/mol
LogP5.78
Rot. Bonds5

About 2-[2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-phenyl-3,4-dihydropyrazol-5-yl]phenol

2-[2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-phenyl-3,4-dihydropyrazol-5-yl]phenol (PubChem CID 135928285) has the molecular formula C24H18N4O3S and a molecular weight of 442.50 g/mol. Its IUPAC name is 2-[2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-phenyl-3,4-dihydropyrazol-5-yl]phenol.

Molecular Properties

Compound Name2-[2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-phenyl-3,4-dihydropyrazol-5-yl]phenol
PubChem CID135928285
Molecular FormulaC24H18N4O3S
Molecular Weight442.50 g/mol
Exact Mass442.11
IUPAC Name2-[2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-phenyl-3,4-dihydropyrazol-5-yl]phenol
SMILESO=[N+]([O-])c1cccc(-c2csc(N3N=C(c4ccccc4O)CC3c3ccccc3)n2)c1
InChIInChI=1S/C24H18N4O3S/c29-23-12-5-4-11-19(23)20-14-22(16-7-2-1-3-8-16)27(26-20)24-25-21(15-32-24)17-9-6-10-18(13-17)28(30)31/h1-13,15,22,29H,14H2
InChIKeyWPVZJEKCFRWBPQ-UHFFFAOYSA-N
XLogP5.78
TPSA91.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.50
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-phenyl-3,4-dihydropyrazol-5-yl]phenol?
The IUPAC name of 2-[2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-phenyl-3,4-dihydropyrazol-5-yl]phenol (CID 135928285) is 2-[2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-phenyl-3,4-dihydropyrazol-5-yl]phenol.
What is the SMILES notation for 2-[2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-phenyl-3,4-dihydropyrazol-5-yl]phenol?
The canonical SMILES for 2-[2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-phenyl-3,4-dihydropyrazol-5-yl]phenol is O=[N+]([O-])c1cccc(-c2csc(N3N=C(c4ccccc4O)CC3c3ccccc3)n2)c1.
What is the InChIKey of 2-[2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-phenyl-3,4-dihydropyrazol-5-yl]phenol?
The InChIKey is WPVZJEKCFRWBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18N4O3S/c29-23-12-5-4-11-19(23)20-14-22(16-7-2-1-3-8-16)27(26-20)24-25-21(15-32-24)17-9-6-10-18(13-17)28(30)31/h1-13,15,22,29H,14H2.
What are the key properties of 2-[2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-phenyl-3,4-dihydropyrazol-5-yl]phenol?
2-[2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-phenyl-3,4-dihydropyrazol-5-yl]phenol has a molecular weight of 442.50 g/mol, XLogP of 5.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-3-phenyl-3,4-dihydropyrazol-5-yl]phenol is sourced from PubChem (CID 135928285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).