5-[(3S)-4-(4-fluoropyrazol-1-yl)-3-hydroxy-3-methyl-2-oxobutyl]-3-methylpyridine-2-carbonitrile

C15H15FN4O2 — CID 162017224

IUPAC5-[(3S)-4-(4-fluoropyrazol-1-yl)-3-hydroxy-3-methyl-2-oxobutyl]-3-methylpyridine-2-carbonitrile
SMILESCc1cc(CC(=O)[C@@](C)(O)Cn2cc(F)cn2)cnc1C#N
InChIInChI=1S/C15H15FN4O2/c1-10-3-11(6-18-13(10)5-17)4-14(21)15(2,22)9-20-8-12(16)7-19-20/h3,6-8,22H,4,9H2,1-2H3/t15-/m0/s1
InChIKeyYUGPFCYGUDWQIM-HNNXBMFYSA-N
MW302.31 g/mol
LogP1.16
Rot. Bonds5

About 5-[(3S)-4-(4-fluoropyrazol-1-yl)-3-hydroxy-3-methyl-2-oxobutyl]-3-methylpyridine-2-carbonitrile

5-[(3S)-4-(4-fluoropyrazol-1-yl)-3-hydroxy-3-methyl-2-oxobutyl]-3-methylpyridine-2-carbonitrile (PubChem CID 162017224) has the molecular formula C15H15FN4O2 and a molecular weight of 302.31 g/mol. Its IUPAC name is 5-[(3S)-4-(4-fluoropyrazol-1-yl)-3-hydroxy-3-methyl-2-oxobutyl]-3-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(3S)-4-(4-fluoropyrazol-1-yl)-3-hydroxy-3-methyl-2-oxobutyl]-3-methylpyridine-2-carbonitrile
PubChem CID162017224
Molecular FormulaC15H15FN4O2
Molecular Weight302.31 g/mol
Exact Mass302.12
IUPAC Name5-[(3S)-4-(4-fluoropyrazol-1-yl)-3-hydroxy-3-methyl-2-oxobutyl]-3-methylpyridine-2-carbonitrile
SMILESCc1cc(CC(=O)[C@@](C)(O)Cn2cc(F)cn2)cnc1C#N
InChIInChI=1S/C15H15FN4O2/c1-10-3-11(6-18-13(10)5-17)4-14(21)15(2,22)9-20-8-12(16)7-19-20/h3,6-8,22H,4,9H2,1-2H3/t15-/m0/s1
InChIKeyYUGPFCYGUDWQIM-HNNXBMFYSA-N
XLogP1.16
TPSA91.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-4-(4-fluoropyrazol-1-yl)-3-hydroxy-3-methyl-2-oxobutyl]-3-methylpyridine-2-carbonitrile?
The IUPAC name of 5-[(3S)-4-(4-fluoropyrazol-1-yl)-3-hydroxy-3-methyl-2-oxobutyl]-3-methylpyridine-2-carbonitrile (CID 162017224) is 5-[(3S)-4-(4-fluoropyrazol-1-yl)-3-hydroxy-3-methyl-2-oxobutyl]-3-methylpyridine-2-carbonitrile.
What is the SMILES notation for 5-[(3S)-4-(4-fluoropyrazol-1-yl)-3-hydroxy-3-methyl-2-oxobutyl]-3-methylpyridine-2-carbonitrile?
The canonical SMILES for 5-[(3S)-4-(4-fluoropyrazol-1-yl)-3-hydroxy-3-methyl-2-oxobutyl]-3-methylpyridine-2-carbonitrile is Cc1cc(CC(=O)[C@@](C)(O)Cn2cc(F)cn2)cnc1C#N.
What is the InChIKey of 5-[(3S)-4-(4-fluoropyrazol-1-yl)-3-hydroxy-3-methyl-2-oxobutyl]-3-methylpyridine-2-carbonitrile?
The InChIKey is YUGPFCYGUDWQIM-HNNXBMFYSA-N. The full InChI is InChI=1S/C15H15FN4O2/c1-10-3-11(6-18-13(10)5-17)4-14(21)15(2,22)9-20-8-12(16)7-19-20/h3,6-8,22H,4,9H2,1-2H3/t15-/m0/s1.
What are the key properties of 5-[(3S)-4-(4-fluoropyrazol-1-yl)-3-hydroxy-3-methyl-2-oxobutyl]-3-methylpyridine-2-carbonitrile?
5-[(3S)-4-(4-fluoropyrazol-1-yl)-3-hydroxy-3-methyl-2-oxobutyl]-3-methylpyridine-2-carbonitrile has a molecular weight of 302.31 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-4-(4-fluoropyrazol-1-yl)-3-hydroxy-3-methyl-2-oxobutyl]-3-methylpyridine-2-carbonitrile is sourced from PubChem (CID 162017224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).