4-[4-(2-amino-1-hydroxyethyl)pyrazol-1-yl]-3-[6-(3-fluorophenyl)-2-methylpyrimidin-4-yl]oxybenzonitrile

C23H19FN6O2 — CID 167428831

IUPAC4-[4-(2-amino-1-hydroxyethyl)pyrazol-1-yl]-3-[6-(3-fluorophenyl)-2-methylpyrimidin-4-yl]oxybenzonitrile
SMILESCc1nc(Oc2cc(C#N)ccc2-n2cc(C(O)CN)cn2)cc(-c2cccc(F)c2)n1
InChIInChI=1S/C23H19FN6O2/c1-14-28-19(16-3-2-4-18(24)8-16)9-23(29-14)32-22-7-15(10-25)5-6-20(22)30-13-17(12-27-30)21(31)11-26/h2-9,12-13,21,31H,11,26H2,1H3
InChIKeyLJKUAEOLQQAOSC-UHFFFAOYSA-N
MW430.44 g/mol
LogP3.43
Rot. Bonds6

About 4-[4-(2-amino-1-hydroxyethyl)pyrazol-1-yl]-3-[6-(3-fluorophenyl)-2-methylpyrimidin-4-yl]oxybenzonitrile

4-[4-(2-amino-1-hydroxyethyl)pyrazol-1-yl]-3-[6-(3-fluorophenyl)-2-methylpyrimidin-4-yl]oxybenzonitrile (PubChem CID 167428831) has the molecular formula C23H19FN6O2 and a molecular weight of 430.44 g/mol. Its IUPAC name is 4-[4-(2-amino-1-hydroxyethyl)pyrazol-1-yl]-3-[6-(3-fluorophenyl)-2-methylpyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name4-[4-(2-amino-1-hydroxyethyl)pyrazol-1-yl]-3-[6-(3-fluorophenyl)-2-methylpyrimidin-4-yl]oxybenzonitrile
PubChem CID167428831
Molecular FormulaC23H19FN6O2
Molecular Weight430.44 g/mol
Exact Mass430.16
IUPAC Name4-[4-(2-amino-1-hydroxyethyl)pyrazol-1-yl]-3-[6-(3-fluorophenyl)-2-methylpyrimidin-4-yl]oxybenzonitrile
SMILESCc1nc(Oc2cc(C#N)ccc2-n2cc(C(O)CN)cn2)cc(-c2cccc(F)c2)n1
InChIInChI=1S/C23H19FN6O2/c1-14-28-19(16-3-2-4-18(24)8-16)9-23(29-14)32-22-7-15(10-25)5-6-20(22)30-13-17(12-27-30)21(31)11-26/h2-9,12-13,21,31H,11,26H2,1H3
InChIKeyLJKUAEOLQQAOSC-UHFFFAOYSA-N
XLogP3.43
TPSA122.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

4-[4-[(1S)-2-amino-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-pyridin-2-ylpyrimidin-4-yl)oxybenzonitrile
CID 167429297
4-[4-[2-(dimethylamino)-1-hydroxyethyl]pyrazol-1-yl]-3-(2-methyl-6-phenylpyrimidin-4-yl)oxybenzonitrile
CID 167429597
4-[4-[(1S)-2-amino-1-hydroxyethyl]-1,3-thiazol-2-yl]-3-(2-methyl-6-phenylpyrimidin-4-yl)oxybenzonitrile
CID 167429422
4-[5-[(1S)-2-amino-1-hydroxyethyl]pyrimidin-2-yl]-3-[[4-(3-fluorophenyl)-2-methylimidazol-1-yl]methyl]benzonitrile
CID 167429715
4-[4-(2-amino-1-hydroxyethyl)phenyl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile
CID 167429138
1-aminopropan-2-ol;3-fluorobenzonitrile
CID 174477470
2-amino-1-[1-(3-methylphenyl)pyrazol-4-yl]ethanol
CID 83887534
4-[2-(2-amino-1-hydroxyethyl)-1,3-thiazol-4-yl]-3-(2-methyl-6-morpholin-4-ylpyrimidin-4-yl)oxybenzonitrile
CID 167429981
4-[5-[(1S)-2-amino-1-hydroxyethyl]-2-pyridinyl]-3-[2-methyl-6-[(2S)-2-methylmorpholin-4-yl]pyrimidin-4-yl]oxybenzonitrile
CID 167429357
4-[4-(2-aminoethyl)phenyl]-3-[3-(3-fluorophenyl)-1-methylpyrazol-5-yl]oxybenzonitrile
CID 167429673
3-[(1R)-2-amino-1-hydroxyethyl]benzonitrile;hydrochloride
CID 91662955
4-[5-(aminomethyl)pyrimidin-2-yl]-3-[2-methyl-6-(2-methylpropylamino)pyrimidin-4-yl]oxybenzonitrile
CID 167429994

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-amino-1-hydroxyethyl)pyrazol-1-yl]-3-[6-(3-fluorophenyl)-2-methylpyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 4-[4-(2-amino-1-hydroxyethyl)pyrazol-1-yl]-3-[6-(3-fluorophenyl)-2-methylpyrimidin-4-yl]oxybenzonitrile (CID 167428831) is 4-[4-(2-amino-1-hydroxyethyl)pyrazol-1-yl]-3-[6-(3-fluorophenyl)-2-methylpyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 4-[4-(2-amino-1-hydroxyethyl)pyrazol-1-yl]-3-[6-(3-fluorophenyl)-2-methylpyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 4-[4-(2-amino-1-hydroxyethyl)pyrazol-1-yl]-3-[6-(3-fluorophenyl)-2-methylpyrimidin-4-yl]oxybenzonitrile is Cc1nc(Oc2cc(C#N)ccc2-n2cc(C(O)CN)cn2)cc(-c2cccc(F)c2)n1.
What is the InChIKey of 4-[4-(2-amino-1-hydroxyethyl)pyrazol-1-yl]-3-[6-(3-fluorophenyl)-2-methylpyrimidin-4-yl]oxybenzonitrile?
The InChIKey is LJKUAEOLQQAOSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN6O2/c1-14-28-19(16-3-2-4-18(24)8-16)9-23(29-14)32-22-7-15(10-25)5-6-20(22)30-13-17(12-27-30)21(31)11-26/h2-9,12-13,21,31H,11,26H2,1H3.
What are the key properties of 4-[4-(2-amino-1-hydroxyethyl)pyrazol-1-yl]-3-[6-(3-fluorophenyl)-2-methylpyrimidin-4-yl]oxybenzonitrile?
4-[4-(2-amino-1-hydroxyethyl)pyrazol-1-yl]-3-[6-(3-fluorophenyl)-2-methylpyrimidin-4-yl]oxybenzonitrile has a molecular weight of 430.44 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-amino-1-hydroxyethyl)pyrazol-1-yl]-3-[6-(3-fluorophenyl)-2-methylpyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 167428831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).