(E)-[3-[5-(1,1-difluoroethyl)-4-methylpyrazol-1-yl]cyclopentylidene]-methoxymethanol

C13H18F2N2O2 — CID 134466471

IUPAC(E)-[3-[5-(1,1-difluoroethyl)-4-methylpyrazol-1-yl]cyclopentylidene]-methoxymethanol
SMILESCO/C(O)=C1\CCC(n2ncc(C)c2C(C)(F)F)C1
InChIInChI=1S/C13H18F2N2O2/c1-8-7-16-17(11(8)13(2,14)15)10-5-4-9(6-10)12(18)19-3/h7,10,18H,4-6H2,1-3H3/b12-9+
InChIKeyNSCOMZKTUSBVSB-FMIVXFBMSA-N
MW272.29 g/mol
LogP3.44
Rot. Bonds3

About (E)-[3-[5-(1,1-difluoroethyl)-4-methylpyrazol-1-yl]cyclopentylidene]-methoxymethanol

(E)-[3-[5-(1,1-difluoroethyl)-4-methylpyrazol-1-yl]cyclopentylidene]-methoxymethanol (PubChem CID 134466471) has the molecular formula C13H18F2N2O2 and a molecular weight of 272.29 g/mol. Its IUPAC name is (E)-[3-[5-(1,1-difluoroethyl)-4-methylpyrazol-1-yl]cyclopentylidene]-methoxymethanol.

Molecular Properties

Compound Name(E)-[3-[5-(1,1-difluoroethyl)-4-methylpyrazol-1-yl]cyclopentylidene]-methoxymethanol
PubChem CID134466471
Molecular FormulaC13H18F2N2O2
Molecular Weight272.29 g/mol
Exact Mass272.13
IUPAC Name(E)-[3-[5-(1,1-difluoroethyl)-4-methylpyrazol-1-yl]cyclopentylidene]-methoxymethanol
SMILESCO/C(O)=C1\CCC(n2ncc(C)c2C(C)(F)F)C1
InChIInChI=1S/C13H18F2N2O2/c1-8-7-16-17(11(8)13(2,14)15)10-5-4-9(6-10)12(18)19-3/h7,10,18H,4-6H2,1-3H3/b12-9+
InChIKeyNSCOMZKTUSBVSB-FMIVXFBMSA-N
XLogP3.44
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

CID 123231287
CID 123231287
CID 162378552
CID 162378552
CID 168757408
CID 168757408
CID 173588834
CID 173588834
CID 173588967
CID 173588967
CID 175828628
CID 175828628
CID 178549035
CID 178549035
CID 75505874
CID 75505874

Frequently Asked Questions

What is the IUPAC name of (E)-[3-[5-(1,1-difluoroethyl)-4-methylpyrazol-1-yl]cyclopentylidene]-methoxymethanol?
The IUPAC name of (E)-[3-[5-(1,1-difluoroethyl)-4-methylpyrazol-1-yl]cyclopentylidene]-methoxymethanol (CID 134466471) is (E)-[3-[5-(1,1-difluoroethyl)-4-methylpyrazol-1-yl]cyclopentylidene]-methoxymethanol.
What is the SMILES notation for (E)-[3-[5-(1,1-difluoroethyl)-4-methylpyrazol-1-yl]cyclopentylidene]-methoxymethanol?
The canonical SMILES for (E)-[3-[5-(1,1-difluoroethyl)-4-methylpyrazol-1-yl]cyclopentylidene]-methoxymethanol is CO/C(O)=C1\CCC(n2ncc(C)c2C(C)(F)F)C1.
What is the InChIKey of (E)-[3-[5-(1,1-difluoroethyl)-4-methylpyrazol-1-yl]cyclopentylidene]-methoxymethanol?
The InChIKey is NSCOMZKTUSBVSB-FMIVXFBMSA-N. The full InChI is InChI=1S/C13H18F2N2O2/c1-8-7-16-17(11(8)13(2,14)15)10-5-4-9(6-10)12(18)19-3/h7,10,18H,4-6H2,1-3H3/b12-9+.
What are the key properties of (E)-[3-[5-(1,1-difluoroethyl)-4-methylpyrazol-1-yl]cyclopentylidene]-methoxymethanol?
(E)-[3-[5-(1,1-difluoroethyl)-4-methylpyrazol-1-yl]cyclopentylidene]-methoxymethanol has a molecular weight of 272.29 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-[3-[5-(1,1-difluoroethyl)-4-methylpyrazol-1-yl]cyclopentylidene]-methoxymethanol is sourced from PubChem (CID 134466471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).