5-(1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbonitrile

C17H15FN4O — CID 67120064

IUPAC5-(1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbonitrile
SMILESCc1ccn(C)c1-c1c(C#N)c(C)nn1-c1ccc(O)cc1F
InChIInChI=1S/C17H15FN4O/c1-10-6-7-21(3)16(10)17-13(9-19)11(2)20-22(17)15-5-4-12(23)8-14(15)18/h4-8,23H,1-3H3
InChIKeyBBEXYAJSDRVWTN-UHFFFAOYSA-N
MW310.33 g/mol
LogP3.21
Rot. Bonds2

About 5-(1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbonitrile

5-(1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbonitrile (PubChem CID 67120064) has the molecular formula C17H15FN4O and a molecular weight of 310.33 g/mol. Its IUPAC name is 5-(1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-(1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbonitrile
PubChem CID67120064
Molecular FormulaC17H15FN4O
Molecular Weight310.33 g/mol
Exact Mass310.12
IUPAC Name5-(1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbonitrile
SMILESCc1ccn(C)c1-c1c(C#N)c(C)nn1-c1ccc(O)cc1F
InChIInChI=1S/C17H15FN4O/c1-10-6-7-21(3)16(10)17-13(9-19)11(2)20-22(17)15-5-4-12(23)8-14(15)18/h4-8,23H,1-3H3
InChIKeyBBEXYAJSDRVWTN-UHFFFAOYSA-N
XLogP3.21
TPSA66.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.33
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbonitrile?
The IUPAC name of 5-(1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbonitrile (CID 67120064) is 5-(1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbonitrile.
What is the SMILES notation for 5-(1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbonitrile?
The canonical SMILES for 5-(1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbonitrile is Cc1ccn(C)c1-c1c(C#N)c(C)nn1-c1ccc(O)cc1F.
What is the InChIKey of 5-(1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbonitrile?
The InChIKey is BBEXYAJSDRVWTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN4O/c1-10-6-7-21(3)16(10)17-13(9-19)11(2)20-22(17)15-5-4-12(23)8-14(15)18/h4-8,23H,1-3H3.
What are the key properties of 5-(1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbonitrile?
5-(1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbonitrile has a molecular weight of 310.33 g/mol, XLogP of 3.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,3-dimethylpyrrol-2-yl)-1-(2-fluoro-4-hydroxyphenyl)-3-methylpyrazole-4-carbonitrile is sourced from PubChem (CID 67120064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).