1-(4-Azido-phenyl)-3-p-tolyl-5-trifluoromethyl-1H-pyrazole

C17H12F3N5 — CID 10914865

IUPAC1-(4-azidophenyl)-3-(4-methylphenyl)-5-(trifluoromethyl)pyrazole
SMILESCC1=CC=C(C=C1)C2=NN(C(=C2)C(F)(F)F)C3=CC=C(C=C3)N=[N+]=[N-]
InChIInChI=1S/C17H12F3N5/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)25(23-15)14-8-6-13(7-9-14)22-24-21/h2-10H,1H3
InChIKeyRVWKKECIRPQFJF-UHFFFAOYSA-N
MW343.31 g/mol
LogP5.80
Rot. Bonds3

About 1-(4-Azido-phenyl)-3-p-tolyl-5-trifluoromethyl-1H-pyrazole

1-(4-Azido-phenyl)-3-p-tolyl-5-trifluoromethyl-1H-pyrazole (PubChem CID 10914865) has the molecular formula C17H12F3N5 and a molecular weight of 343.31 g/mol. Its IUPAC name is 1-(4-azidophenyl)-3-(4-methylphenyl)-5-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(4-Azido-phenyl)-3-p-tolyl-5-trifluoromethyl-1H-pyrazole
PubChem CID10914865
Molecular FormulaC17H12F3N5
Molecular Weight343.31 g/mol
Exact Mass343.10
IUPAC Name1-(4-azidophenyl)-3-(4-methylphenyl)-5-(trifluoromethyl)pyrazole
SMILESCC1=CC=C(C=C1)C2=NN(C(=C2)C(F)(F)F)C3=CC=C(C=C3)N=[N+]=[N-]
InChIInChI=1S/C17H12F3N5/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)25(23-15)14-8-6-13(7-9-14)22-24-21/h2-10H,1H3
InChIKeyRVWKKECIRPQFJF-UHFFFAOYSA-N
XLogP5.80
TPSA32.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity489

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.31
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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CID 2662
Difenzoquat
CID 39425
1,5-Diphenyl-3-methyl-1H-pyrazole
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CID 1478026
4-[4-(4-fluorobenzyl)-3,5-dimethyl-1H-pyrazol-1-yl]-2-(trifluoromethyl)benzonitrile
CID 57401854
1,5-Diphenyl-3-trifluoromethyl-1H-pyrazole
CID 10424186
1,3,5-Triphenylpyrazole
CID 626614
4-Ethyl-3-methyl-1,5-diphenyl-1H-pyrazole
CID 5327637
2-(3-methyl-1,5-diphenyl-1H-pyrazol-4-yl)acetonitrile
CID 477596
1,3-Diphenyl-1H-pyrazole-5-carbonitrile
CID 542822
4-(3-Difluoromethyl-5-p-tolyl-pyrazol-1-yl)-benzenesulfonamide
CID 9885354
1,5-Bis-(4-chloro-phenyl)-3-trifluoromethyl-1H-pyrazole
CID 10021211

Frequently Asked Questions

What is the IUPAC name of 1-(4-Azido-phenyl)-3-p-tolyl-5-trifluoromethyl-1H-pyrazole?
The IUPAC name of 1-(4-Azido-phenyl)-3-p-tolyl-5-trifluoromethyl-1H-pyrazole (CID 10914865) is 1-(4-azidophenyl)-3-(4-methylphenyl)-5-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(4-Azido-phenyl)-3-p-tolyl-5-trifluoromethyl-1H-pyrazole?
The canonical SMILES for 1-(4-Azido-phenyl)-3-p-tolyl-5-trifluoromethyl-1H-pyrazole is CC1=CC=C(C=C1)C2=NN(C(=C2)C(F)(F)F)C3=CC=C(C=C3)N=[N+]=[N-].
What is the InChIKey of 1-(4-Azido-phenyl)-3-p-tolyl-5-trifluoromethyl-1H-pyrazole?
The InChIKey is RVWKKECIRPQFJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5/c1-11-2-4-12(5-3-11)15-10-16(17(18,19)20)25(23-15)14-8-6-13(7-9-14)22-24-21/h2-10H,1H3.
What are the key properties of 1-(4-Azido-phenyl)-3-p-tolyl-5-trifluoromethyl-1H-pyrazole?
1-(4-Azido-phenyl)-3-p-tolyl-5-trifluoromethyl-1H-pyrazole has a molecular weight of 343.31 g/mol, XLogP of 5.80, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-Azido-phenyl)-3-p-tolyl-5-trifluoromethyl-1H-pyrazole is sourced from PubChem (CID 10914865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).