2-[5-(1,5-dimethylpyrazol-3-yl)-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethanol;formamide

C20H21F3N4O3 — CID 170701187

IUPAC2-[5-(1,5-dimethylpyrazol-3-yl)-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethanol;formamide
SMILESCc1cc(-c2cc(CCO)cnc2Oc2ccc(C(F)(F)F)cc2)nn1C.NC=O
InChIInChI=1S/C19H18F3N3O2.CH3NO/c1-12-9-17(24-25(12)2)16-10-13(7-8-26)11-23-18(16)27-15-5-3-14(4-6-15)19(20,21)22;2-1-3/h3-6,9-11,26H,7-8H2,1-2H3;1H,(H2,2,3)
InChIKeyKJLKRSDHOGAVKF-UHFFFAOYSA-N
MW422.41 g/mol
LogP3.24
Rot. Bonds5

About 2-[5-(1,5-dimethylpyrazol-3-yl)-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethanol;formamide

2-[5-(1,5-dimethylpyrazol-3-yl)-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethanol;formamide (PubChem CID 170701187) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is 2-[5-(1,5-dimethylpyrazol-3-yl)-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethanol;formamide.

Molecular Properties

Compound Name2-[5-(1,5-dimethylpyrazol-3-yl)-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethanol;formamide
PubChem CID170701187
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Name2-[5-(1,5-dimethylpyrazol-3-yl)-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethanol;formamide
SMILESCc1cc(-c2cc(CCO)cnc2Oc2ccc(C(F)(F)F)cc2)nn1C.NC=O
InChIInChI=1S/C19H18F3N3O2.CH3NO/c1-12-9-17(24-25(12)2)16-10-13(7-8-26)11-23-18(16)27-15-5-3-14(4-6-15)19(20,21)22;2-1-3/h3-6,9-11,26H,7-8H2,1-2H3;1H,(H2,2,3)
InChIKeyKJLKRSDHOGAVKF-UHFFFAOYSA-N
XLogP3.24
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(1,5-dimethylpyrazol-3-yl)-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethanol;formamide?
The IUPAC name of 2-[5-(1,5-dimethylpyrazol-3-yl)-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethanol;formamide (CID 170701187) is 2-[5-(1,5-dimethylpyrazol-3-yl)-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethanol;formamide.
What is the SMILES notation for 2-[5-(1,5-dimethylpyrazol-3-yl)-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethanol;formamide?
The canonical SMILES for 2-[5-(1,5-dimethylpyrazol-3-yl)-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethanol;formamide is Cc1cc(-c2cc(CCO)cnc2Oc2ccc(C(F)(F)F)cc2)nn1C.NC=O.
What is the InChIKey of 2-[5-(1,5-dimethylpyrazol-3-yl)-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethanol;formamide?
The InChIKey is KJLKRSDHOGAVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N3O2.CH3NO/c1-12-9-17(24-25(12)2)16-10-13(7-8-26)11-23-18(16)27-15-5-3-14(4-6-15)19(20,21)22;2-1-3/h3-6,9-11,26H,7-8H2,1-2H3;1H,(H2,2,3).
What are the key properties of 2-[5-(1,5-dimethylpyrazol-3-yl)-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethanol;formamide?
2-[5-(1,5-dimethylpyrazol-3-yl)-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethanol;formamide has a molecular weight of 422.41 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1,5-dimethylpyrazol-3-yl)-6-[4-(trifluoromethyl)phenoxy]-3-pyridinyl]ethanol;formamide is sourced from PubChem (CID 170701187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).