3-(azidomethyl)-5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole

C18H14F3N5O — CID 11211005

IUPAC3-(azidomethyl)-5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole
SMILESCc1cc(CN=[N+]=[N-])nn1-c1cccc(-c2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C18H14F3N5O/c1-12-9-14(11-23-25-22)24-26(12)15-6-4-5-13(10-15)16-7-2-3-8-17(16)27-18(19,20)21/h2-10H,11H2,1H3
InChIKeyULBZRBFSWOCKNC-UHFFFAOYSA-N
MW373.34 g/mol
LogP5.56
Rot. Bonds5

About 3-(azidomethyl)-5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole

3-(azidomethyl)-5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole (PubChem CID 11211005) has the molecular formula C18H14F3N5O and a molecular weight of 373.34 g/mol. Its IUPAC name is 3-(azidomethyl)-5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole.

Molecular Properties

Compound Name3-(azidomethyl)-5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole
PubChem CID11211005
Molecular FormulaC18H14F3N5O
Molecular Weight373.34 g/mol
Exact Mass373.12
IUPAC Name3-(azidomethyl)-5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole
SMILESCc1cc(CN=[N+]=[N-])nn1-c1cccc(-c2ccccc2OC(F)(F)F)c1
InChIInChI=1S/C18H14F3N5O/c1-12-9-14(11-23-25-22)24-26(12)15-6-4-5-13(10-15)16-7-2-3-8-17(16)27-18(19,20)21/h2-10H,11H2,1H3
InChIKeyULBZRBFSWOCKNC-UHFFFAOYSA-N
XLogP5.56
TPSA75.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.34
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 3-(azidomethyl)-5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole?
The IUPAC name of 3-(azidomethyl)-5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole (CID 11211005) is 3-(azidomethyl)-5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole.
What is the SMILES notation for 3-(azidomethyl)-5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole?
The canonical SMILES for 3-(azidomethyl)-5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole is Cc1cc(CN=[N+]=[N-])nn1-c1cccc(-c2ccccc2OC(F)(F)F)c1.
What is the InChIKey of 3-(azidomethyl)-5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole?
The InChIKey is ULBZRBFSWOCKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5O/c1-12-9-14(11-23-25-22)24-26(12)15-6-4-5-13(10-15)16-7-2-3-8-17(16)27-18(19,20)21/h2-10H,11H2,1H3.
What are the key properties of 3-(azidomethyl)-5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole?
3-(azidomethyl)-5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole has a molecular weight of 373.34 g/mol, XLogP of 5.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azidomethyl)-5-methyl-1-[3-[2-(trifluoromethoxy)phenyl]phenyl]pyrazole is sourced from PubChem (CID 11211005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).