4-[5-(azidomethyl)-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1H-pyrazol-3-yl]pyridine

C25H24N6O — CID 118408515

IUPAC4-[5-(azidomethyl)-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1H-pyrazol-3-yl]pyridine
SMILESCC(C)c1ccc(COc2ccc(-c3c(-c4ccncc4)n[nH]c3CN=[N+]=[N-])cc2)cc1
InChIInChI=1S/C25H24N6O/c1-17(2)19-5-3-18(4-6-19)16-32-22-9-7-20(8-10-22)24-23(15-28-31-26)29-30-25(24)21-11-13-27-14-12-21/h3-14,17H,15-16H2,1-2H3,(H,29,30)
InChIKeyPMSAIXAGNASDBF-UHFFFAOYSA-N
MW424.51 g/mol
LogP6.65
Rot. Bonds8

About 4-[5-(azidomethyl)-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1H-pyrazol-3-yl]pyridine

4-[5-(azidomethyl)-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1H-pyrazol-3-yl]pyridine (PubChem CID 118408515) has the molecular formula C25H24N6O and a molecular weight of 424.51 g/mol. Its IUPAC name is 4-[5-(azidomethyl)-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1H-pyrazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[5-(azidomethyl)-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1H-pyrazol-3-yl]pyridine
PubChem CID118408515
Molecular FormulaC25H24N6O
Molecular Weight424.51 g/mol
Exact Mass424.20
IUPAC Name4-[5-(azidomethyl)-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1H-pyrazol-3-yl]pyridine
SMILESCC(C)c1ccc(COc2ccc(-c3c(-c4ccncc4)n[nH]c3CN=[N+]=[N-])cc2)cc1
InChIInChI=1S/C25H24N6O/c1-17(2)19-5-3-18(4-6-19)16-32-22-9-7-20(8-10-22)24-23(15-28-31-26)29-30-25(24)21-11-13-27-14-12-21/h3-14,17H,15-16H2,1-2H3,(H,29,30)
InChIKeyPMSAIXAGNASDBF-UHFFFAOYSA-N
XLogP6.65
TPSA99.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.51
LogP ≤ 56.65
H-Bond Donors ≤ 51
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 4-[5-(azidomethyl)-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1H-pyrazol-3-yl]pyridine?
The IUPAC name of 4-[5-(azidomethyl)-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1H-pyrazol-3-yl]pyridine (CID 118408515) is 4-[5-(azidomethyl)-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1H-pyrazol-3-yl]pyridine.
What is the SMILES notation for 4-[5-(azidomethyl)-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1H-pyrazol-3-yl]pyridine?
The canonical SMILES for 4-[5-(azidomethyl)-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1H-pyrazol-3-yl]pyridine is CC(C)c1ccc(COc2ccc(-c3c(-c4ccncc4)n[nH]c3CN=[N+]=[N-])cc2)cc1.
What is the InChIKey of 4-[5-(azidomethyl)-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1H-pyrazol-3-yl]pyridine?
The InChIKey is PMSAIXAGNASDBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O/c1-17(2)19-5-3-18(4-6-19)16-32-22-9-7-20(8-10-22)24-23(15-28-31-26)29-30-25(24)21-11-13-27-14-12-21/h3-14,17H,15-16H2,1-2H3,(H,29,30).
What are the key properties of 4-[5-(azidomethyl)-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1H-pyrazol-3-yl]pyridine?
4-[5-(azidomethyl)-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1H-pyrazol-3-yl]pyridine has a molecular weight of 424.51 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(azidomethyl)-4-[4-[(4-propan-2-ylphenyl)methoxy]phenyl]-1H-pyrazol-3-yl]pyridine is sourced from PubChem (CID 118408515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).