N-[1-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]ethylideneamino]-3,5-diphenyl-1,3,4-thiadiazol-2-imine

C27H23N7O2S — CID 164608703

IUPACN-[1-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]ethylideneamino]-3,5-diphenyl-1,3,4-thiadiazol-2-imine
SMILESCC(=NN=c1sc(-c2ccccc2)nn1-c1ccccc1)c1c(C)nn(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C27H23N7O2S/c1-18(25-19(2)30-32(20(25)3)23-14-16-24(17-15-23)34(35)36)28-29-27-33(22-12-8-5-9-13-22)31-26(37-27)21-10-6-4-7-11-21/h4-17H,1-3H3
InChIKeyVXNYKSOHOBJVCQ-UHFFFAOYSA-N
MW509.60 g/mol
LogP5.64
Rot. Bonds6

About N-[1-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]ethylideneamino]-3,5-diphenyl-1,3,4-thiadiazol-2-imine

N-[1-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]ethylideneamino]-3,5-diphenyl-1,3,4-thiadiazol-2-imine (PubChem CID 164608703) has the molecular formula C27H23N7O2S and a molecular weight of 509.60 g/mol. Its IUPAC name is N-[1-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]ethylideneamino]-3,5-diphenyl-1,3,4-thiadiazol-2-imine.

Molecular Properties

Compound NameN-[1-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]ethylideneamino]-3,5-diphenyl-1,3,4-thiadiazol-2-imine
PubChem CID164608703
Molecular FormulaC27H23N7O2S
Molecular Weight509.60 g/mol
Exact Mass509.16
IUPAC NameN-[1-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]ethylideneamino]-3,5-diphenyl-1,3,4-thiadiazol-2-imine
SMILESCC(=NN=c1sc(-c2ccccc2)nn1-c1ccccc1)c1c(C)nn(-c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C27H23N7O2S/c1-18(25-19(2)30-32(20(25)3)23-14-16-24(17-15-23)34(35)36)28-29-27-33(22-12-8-5-9-13-22)31-26(37-27)21-10-6-4-7-11-21/h4-17H,1-3H3
InChIKeyVXNYKSOHOBJVCQ-UHFFFAOYSA-N
XLogP5.64
TPSA103.50 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.60
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-(4-Nitrophenyl)-1,3-diphenylpyrazole
CID 4350772
1-(4-Nitrophenyl)-3,5-diphenylpyrazole
CID 680475
4-Fluoro-3-methyl-1-(4-nitrophenyl)-5-phenylpyrazole
CID 135063695
1H-Pyrazole, 3-methyl-1-(4-nitrophenyl)-5-phenyl-
CID 624317
3-Methyl-5-(4-nitrophenyl)-1-phenylpyrazole
CID 15505645
4-[3-[3,5-Dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]phenyl]-3,5-dimethyl-1-(4-nitrophenyl)pyrazole
CID 76316169
4-[2-[3,5-Dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]phenyl]-3,5-dimethyl-1-(4-nitrophenyl)pyrazole
CID 76327106
4-Butyl-5-fluoro-1-(4-nitrophenyl)-3-phenylpyrazole
CID 10497283
4-Butyl-3-fluoro-1-(4-nitrophenyl)-5-phenylpyrazole
CID 10664804
5-(4-Methylsulfanylphenyl)-1-(4-nitrophenyl)-3-(trifluoromethyl)pyrazole
CID 10571750
3-(Fluoromethyl)-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)pyrazole
CID 19886166
3-(Difluoromethyl)-5-(4-methylsulfanylphenyl)-1-(4-nitrophenyl)pyrazole
CID 19886217

Frequently Asked Questions

What is the IUPAC name of N-[1-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]ethylideneamino]-3,5-diphenyl-1,3,4-thiadiazol-2-imine?
The IUPAC name of N-[1-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]ethylideneamino]-3,5-diphenyl-1,3,4-thiadiazol-2-imine (CID 164608703) is N-[1-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]ethylideneamino]-3,5-diphenyl-1,3,4-thiadiazol-2-imine.
What is the SMILES notation for N-[1-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]ethylideneamino]-3,5-diphenyl-1,3,4-thiadiazol-2-imine?
The canonical SMILES for N-[1-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]ethylideneamino]-3,5-diphenyl-1,3,4-thiadiazol-2-imine is CC(=NN=c1sc(-c2ccccc2)nn1-c1ccccc1)c1c(C)nn(-c2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of N-[1-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]ethylideneamino]-3,5-diphenyl-1,3,4-thiadiazol-2-imine?
The InChIKey is VXNYKSOHOBJVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N7O2S/c1-18(25-19(2)30-32(20(25)3)23-14-16-24(17-15-23)34(35)36)28-29-27-33(22-12-8-5-9-13-22)31-26(37-27)21-10-6-4-7-11-21/h4-17H,1-3H3.
What are the key properties of N-[1-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]ethylideneamino]-3,5-diphenyl-1,3,4-thiadiazol-2-imine?
N-[1-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]ethylideneamino]-3,5-diphenyl-1,3,4-thiadiazol-2-imine has a molecular weight of 509.60 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[3,5-dimethyl-1-(4-nitrophenyl)pyrazol-4-yl]ethylideneamino]-3,5-diphenyl-1,3,4-thiadiazol-2-imine is sourced from PubChem (CID 164608703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).