4-chloro-2-[4-(4-ethyl-1-oxo-2H-phthalazin-6-yl)-1-methylpyrazol-5-yl]-3-fluoro-6-hydroxybenzonitrile

C21H15ClFN5O2 — CID 174324386

IUPAC4-chloro-2-[4-(4-ethyl-1-oxo-2H-phthalazin-6-yl)-1-methylpyrazol-5-yl]-3-fluoro-6-hydroxybenzonitrile
SMILESCCc1n[nH]c(=O)c2ccc(-c3cnn(C)c3-c3c(F)c(Cl)cc(O)c3C#N)cc12
InChIInChI=1S/C21H15ClFN5O2/c1-3-16-12-6-10(4-5-11(12)21(30)27-26-16)14-9-25-28(2)20(14)18-13(8-24)17(29)7-15(22)19(18)23/h4-7,9,29H,3H2,1-2H3,(H,27,30)
InChIKeyKLELYDPMDAQTSL-UHFFFAOYSA-N
MW423.84 g/mol
LogP3.92
Rot. Bonds3

About 4-chloro-2-[4-(4-ethyl-1-oxo-2H-phthalazin-6-yl)-1-methylpyrazol-5-yl]-3-fluoro-6-hydroxybenzonitrile

4-chloro-2-[4-(4-ethyl-1-oxo-2H-phthalazin-6-yl)-1-methylpyrazol-5-yl]-3-fluoro-6-hydroxybenzonitrile (PubChem CID 174324386) has the molecular formula C21H15ClFN5O2 and a molecular weight of 423.84 g/mol. Its IUPAC name is 4-chloro-2-[4-(4-ethyl-1-oxo-2H-phthalazin-6-yl)-1-methylpyrazol-5-yl]-3-fluoro-6-hydroxybenzonitrile.

Molecular Properties

Compound Name4-chloro-2-[4-(4-ethyl-1-oxo-2H-phthalazin-6-yl)-1-methylpyrazol-5-yl]-3-fluoro-6-hydroxybenzonitrile
PubChem CID174324386
Molecular FormulaC21H15ClFN5O2
Molecular Weight423.84 g/mol
Exact Mass423.09
IUPAC Name4-chloro-2-[4-(4-ethyl-1-oxo-2H-phthalazin-6-yl)-1-methylpyrazol-5-yl]-3-fluoro-6-hydroxybenzonitrile
SMILESCCc1n[nH]c(=O)c2ccc(-c3cnn(C)c3-c3c(F)c(Cl)cc(O)c3C#N)cc12
InChIInChI=1S/C21H15ClFN5O2/c1-3-16-12-6-10(4-5-11(12)21(30)27-26-16)14-9-25-28(2)20(14)18-13(8-24)17(29)7-15(22)19(18)23/h4-7,9,29H,3H2,1-2H3,(H,27,30)
InChIKeyKLELYDPMDAQTSL-UHFFFAOYSA-N
XLogP3.92
TPSA107.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.84
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[4-[4-(aminomethyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-3-fluoro-6-[(1S,2R)-2-fluorocyclopropyl]oxybenzonitrile
CID 170001560
4-(aminomethyl)-6-[5-[5-(7-azabicyclo[2.2.1]heptan-7-yl)-3-chloro-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 172547110
4-(aminomethyl)-6-[5-(3-chloro-5-cyclopropyloxy-2-fluoro-6-isocyanophenyl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 156656020
4-ethyl-6-[5-(1-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 167692245
4-chloro-6-cyclopropyloxy-3-fluoro-2-[4-[4-(hydroxymethyl)-7-oxo-6H-thieno[2,3-d]pyridazin-2-yl]-1-methylpyrazol-5-yl]benzonitrile
CID 170710970
2-[4-(4-ethyl-1-oxo-2H-phthalazin-6-yl)-1-propan-2-ylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
CID 174324341
2-[4-[4-(aminomethyl)-8-(azetidin-1-yl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile
CID 170710965
2-[4-[4-(aminomethyl)-8-(2-cyclopropylethynyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-4-chloro-6-cyclopropyloxy-3-fluorobenzonitrile
CID 170760066
4-(aminomethyl)-6-[5-[3-chloro-2-fluoro-6-isocyano-5-[1-(trifluoromethyl)cyclopropyl]oxyphenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 176640284
4-(aminomethyl)-6-[5-[3-chloro-5-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-2-fluoro-6-isocyanophenyl]-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 172547140
4-(aminomethyl)-6-[5-(1-chloro-3-isocyanonaphthalen-2-yl)-1-methylpyrazol-4-yl]-2H-phthalazin-1-one
CID 158200058
2-[4-[4-(2,2-difluoroethanimidoyl)-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]naphthalene-1-carbonitrile
CID 166176071

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[4-(4-ethyl-1-oxo-2H-phthalazin-6-yl)-1-methylpyrazol-5-yl]-3-fluoro-6-hydroxybenzonitrile?
The IUPAC name of 4-chloro-2-[4-(4-ethyl-1-oxo-2H-phthalazin-6-yl)-1-methylpyrazol-5-yl]-3-fluoro-6-hydroxybenzonitrile (CID 174324386) is 4-chloro-2-[4-(4-ethyl-1-oxo-2H-phthalazin-6-yl)-1-methylpyrazol-5-yl]-3-fluoro-6-hydroxybenzonitrile.
What is the SMILES notation for 4-chloro-2-[4-(4-ethyl-1-oxo-2H-phthalazin-6-yl)-1-methylpyrazol-5-yl]-3-fluoro-6-hydroxybenzonitrile?
The canonical SMILES for 4-chloro-2-[4-(4-ethyl-1-oxo-2H-phthalazin-6-yl)-1-methylpyrazol-5-yl]-3-fluoro-6-hydroxybenzonitrile is CCc1n[nH]c(=O)c2ccc(-c3cnn(C)c3-c3c(F)c(Cl)cc(O)c3C#N)cc12.
What is the InChIKey of 4-chloro-2-[4-(4-ethyl-1-oxo-2H-phthalazin-6-yl)-1-methylpyrazol-5-yl]-3-fluoro-6-hydroxybenzonitrile?
The InChIKey is KLELYDPMDAQTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClFN5O2/c1-3-16-12-6-10(4-5-11(12)21(30)27-26-16)14-9-25-28(2)20(14)18-13(8-24)17(29)7-15(22)19(18)23/h4-7,9,29H,3H2,1-2H3,(H,27,30).
What are the key properties of 4-chloro-2-[4-(4-ethyl-1-oxo-2H-phthalazin-6-yl)-1-methylpyrazol-5-yl]-3-fluoro-6-hydroxybenzonitrile?
4-chloro-2-[4-(4-ethyl-1-oxo-2H-phthalazin-6-yl)-1-methylpyrazol-5-yl]-3-fluoro-6-hydroxybenzonitrile has a molecular weight of 423.84 g/mol, XLogP of 3.92, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[4-(4-ethyl-1-oxo-2H-phthalazin-6-yl)-1-methylpyrazol-5-yl]-3-fluoro-6-hydroxybenzonitrile is sourced from PubChem (CID 174324386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).