3-fluoro-4-[(4-iodo-1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile

C16H16FIN4O — CID 164708920

IUPAC3-fluoro-4-[(4-iodo-1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2nn(C3CCNCC3)cc2I)c(F)c1
InChIInChI=1S/C16H16FIN4O/c17-14-7-11(8-19)1-2-12(14)10-23-16-15(18)9-22(21-16)13-3-5-20-6-4-13/h1-2,7,9,13,20H,3-6,10H2
InChIKeyNMYLUJXANBDKMP-UHFFFAOYSA-N
MW426.23 g/mol
LogP3.00
Rot. Bonds4

About 3-fluoro-4-[(4-iodo-1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile

3-fluoro-4-[(4-iodo-1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile (PubChem CID 164708920) has the molecular formula C16H16FIN4O and a molecular weight of 426.23 g/mol. Its IUPAC name is 3-fluoro-4-[(4-iodo-1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-4-[(4-iodo-1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile
PubChem CID164708920
Molecular FormulaC16H16FIN4O
Molecular Weight426.23 g/mol
Exact Mass426.04
IUPAC Name3-fluoro-4-[(4-iodo-1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile
SMILESN#Cc1ccc(COc2nn(C3CCNCC3)cc2I)c(F)c1
InChIInChI=1S/C16H16FIN4O/c17-14-7-11(8-19)1-2-12(14)10-23-16-15(18)9-22(21-16)13-3-5-20-6-4-13/h1-2,7,9,13,20H,3-6,10H2
InChIKeyNMYLUJXANBDKMP-UHFFFAOYSA-N
XLogP3.00
TPSA62.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.23
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[4-cyano-3-[(4-cyano-2-fluorophenyl)methoxy]pyrazol-1-yl]piperidine-1-carboxylate
CID 162737688
tert-butyl 4-[3-[(4-cyano-2-fluorophenyl)methoxy]-4-cyclopropylpyrazol-1-yl]piperidine-1-carboxylate
CID 162737913
3-fluoro-4-[(1-piperidin-4-ylpyrazol-3-yl)sulfanylmethyl]benzonitrile
CID 164914604
3-chloro-4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile
CID 164914812
4-[3-[(2,4-difluorophenyl)methoxy]pyrazol-1-yl]piperidine
CID 164914817
3-fluoro-4-(pyrrolidin-3-yloxymethyl)benzonitrile
CID 62327906
3-fluoro-4-(2-pyrrolidin-3-ylethoxymethyl)benzonitrile
CID 114796091
4-[[6-(azetidin-3-ylamino)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 165174651
3-fluoro-4-[[3-fluoro-6-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-pyridinyl]oxymethyl]benzonitrile
CID 177190252
4-(difluoromethoxymethyl)-3-fluorobenzonitrile
CID 163276095
4-[(1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile
CID 164914681
4-[[6-(1,4-diazepan-1-yl)-2-pyridinyl]oxymethyl]-3-fluorobenzonitrile
CID 164544839

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[(4-iodo-1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile?
The IUPAC name of 3-fluoro-4-[(4-iodo-1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile (CID 164708920) is 3-fluoro-4-[(4-iodo-1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile.
What is the SMILES notation for 3-fluoro-4-[(4-iodo-1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile?
The canonical SMILES for 3-fluoro-4-[(4-iodo-1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile is N#Cc1ccc(COc2nn(C3CCNCC3)cc2I)c(F)c1.
What is the InChIKey of 3-fluoro-4-[(4-iodo-1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile?
The InChIKey is NMYLUJXANBDKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FIN4O/c17-14-7-11(8-19)1-2-12(14)10-23-16-15(18)9-22(21-16)13-3-5-20-6-4-13/h1-2,7,9,13,20H,3-6,10H2.
What are the key properties of 3-fluoro-4-[(4-iodo-1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile?
3-fluoro-4-[(4-iodo-1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile has a molecular weight of 426.23 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[(4-iodo-1-piperidin-4-ylpyrazol-3-yl)oxymethyl]benzonitrile is sourced from PubChem (CID 164708920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).