2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine

C24H22F3N5O — CID 121347799

IUPAC2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine
SMILESCn1cc(-c2cccc(-c3cc(C(F)(F)F)c(-c4cnn(C5CCOCC5)c4)cn3)c2)cn1
InChIInChI=1S/C24H22F3N5O/c1-31-14-18(11-29-31)16-3-2-4-17(9-16)23-10-22(24(25,26)27)21(13-28-23)19-12-30-32(15-19)20-5-7-33-8-6-20/h2-4,9-15,20H,5-8H2,1H3
InChIKeyKPNWQXHBZBTLOB-UHFFFAOYSA-N
MW453.47 g/mol
LogP5.38
Rot. Bonds4

About 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine

2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine (PubChem CID 121347799) has the molecular formula C24H22F3N5O and a molecular weight of 453.47 g/mol. Its IUPAC name is 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine
PubChem CID121347799
Molecular FormulaC24H22F3N5O
Molecular Weight453.47 g/mol
Exact Mass453.18
IUPAC Name2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine
SMILESCn1cc(-c2cccc(-c3cc(C(F)(F)F)c(-c4cnn(C5CCOCC5)c4)cn3)c2)cn1
InChIInChI=1S/C24H22F3N5O/c1-31-14-18(11-29-31)16-3-2-4-17(9-16)23-10-22(24(25,26)27)21(13-28-23)19-12-30-32(15-19)20-5-7-33-8-6-20/h2-4,9-15,20H,5-8H2,1H3
InChIKeyKPNWQXHBZBTLOB-UHFFFAOYSA-N
XLogP5.38
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.47
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine?
The IUPAC name of 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine (CID 121347799) is 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine is Cn1cc(-c2cccc(-c3cc(C(F)(F)F)c(-c4cnn(C5CCOCC5)c4)cn3)c2)cn1.
What is the InChIKey of 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine?
The InChIKey is KPNWQXHBZBTLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O/c1-31-14-18(11-29-31)16-3-2-4-17(9-16)23-10-22(24(25,26)27)21(13-28-23)19-12-30-32(15-19)20-5-7-33-8-6-20/h2-4,9-15,20H,5-8H2,1H3.
What are the key properties of 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine?
2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine has a molecular weight of 453.47 g/mol, XLogP of 5.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-methylpyrazol-4-yl)phenyl]-5-[1-(oxan-4-yl)pyrazol-4-yl]-4-(trifluoromethyl)pyridine is sourced from PubChem (CID 121347799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).