(1-tert-butylpyrazol-4-yl)-[2-(3-fluoropropoxy)phenyl]methanone

C17H21FN2O2 — CID 2768408

IUPAC(1-tert-butylpyrazol-4-yl)-[2-(3-fluoropropoxy)phenyl]methanone
SMILESCC(C)(C)n1cc(C(=O)c2ccccc2OCCCF)cn1
InChIInChI=1S/C17H21FN2O2/c1-17(2,3)20-12-13(11-19-20)16(21)14-7-4-5-8-15(14)22-10-6-9-18/h4-5,7-8,11-12H,6,9-10H2,1-3H3
InChIKeyGCNUZIOVSYJMRK-UHFFFAOYSA-N
MW304.37 g/mol
LogP3.61
Rot. Bonds6

About (1-tert-butylpyrazol-4-yl)-[2-(3-fluoropropoxy)phenyl]methanone

(1-tert-butylpyrazol-4-yl)-[2-(3-fluoropropoxy)phenyl]methanone (PubChem CID 2768408) has the molecular formula C17H21FN2O2 and a molecular weight of 304.37 g/mol. Its IUPAC name is (1-tert-butylpyrazol-4-yl)-[2-(3-fluoropropoxy)phenyl]methanone.

Molecular Properties

Compound Name(1-tert-butylpyrazol-4-yl)-[2-(3-fluoropropoxy)phenyl]methanone
PubChem CID2768408
Molecular FormulaC17H21FN2O2
Molecular Weight304.37 g/mol
Exact Mass304.16
IUPAC Name(1-tert-butylpyrazol-4-yl)-[2-(3-fluoropropoxy)phenyl]methanone
SMILESCC(C)(C)n1cc(C(=O)c2ccccc2OCCCF)cn1
InChIInChI=1S/C17H21FN2O2/c1-17(2,3)20-12-13(11-19-20)16(21)14-7-4-5-8-15(14)22-10-6-9-18/h4-5,7-8,11-12H,6,9-10H2,1-3H3
InChIKeyGCNUZIOVSYJMRK-UHFFFAOYSA-N
XLogP3.61
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-tert-butylpyrazol-4-yl)-[2-(3-fluoropropoxy)phenyl]methanone?
The IUPAC name of (1-tert-butylpyrazol-4-yl)-[2-(3-fluoropropoxy)phenyl]methanone (CID 2768408) is (1-tert-butylpyrazol-4-yl)-[2-(3-fluoropropoxy)phenyl]methanone.
What is the SMILES notation for (1-tert-butylpyrazol-4-yl)-[2-(3-fluoropropoxy)phenyl]methanone?
The canonical SMILES for (1-tert-butylpyrazol-4-yl)-[2-(3-fluoropropoxy)phenyl]methanone is CC(C)(C)n1cc(C(=O)c2ccccc2OCCCF)cn1.
What is the InChIKey of (1-tert-butylpyrazol-4-yl)-[2-(3-fluoropropoxy)phenyl]methanone?
The InChIKey is GCNUZIOVSYJMRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O2/c1-17(2,3)20-12-13(11-19-20)16(21)14-7-4-5-8-15(14)22-10-6-9-18/h4-5,7-8,11-12H,6,9-10H2,1-3H3.
What are the key properties of (1-tert-butylpyrazol-4-yl)-[2-(3-fluoropropoxy)phenyl]methanone?
(1-tert-butylpyrazol-4-yl)-[2-(3-fluoropropoxy)phenyl]methanone has a molecular weight of 304.37 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-tert-butylpyrazol-4-yl)-[2-(3-fluoropropoxy)phenyl]methanone is sourced from PubChem (CID 2768408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).