2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-4,5,6-trimethylpyridine-3-carbonitrile

C18H23N5O — CID 135105465

IUPAC2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-4,5,6-trimethylpyridine-3-carbonitrile
SMILESCc1cc(C[C@@H]2CN(c3nc(C)c(C)c(C)c3C#N)C[C@H]2O)n[nH]1
InChIInChI=1S/C18H23N5O/c1-10-5-15(22-21-10)6-14-8-23(9-17(14)24)18-16(7-19)12(3)11(2)13(4)20-18/h5,14,17,24H,6,8-9H2,1-4H3,(H,21,22)/t14-,17-/m1/s1
InChIKeyADIHUHGSBDFQNK-RHSMWYFYSA-N
MW325.42 g/mol
LogP1.95
Rot. Bonds3

About 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-4,5,6-trimethylpyridine-3-carbonitrile

2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-4,5,6-trimethylpyridine-3-carbonitrile (PubChem CID 135105465) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-4,5,6-trimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-4,5,6-trimethylpyridine-3-carbonitrile
PubChem CID135105465
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-4,5,6-trimethylpyridine-3-carbonitrile
SMILESCc1cc(C[C@@H]2CN(c3nc(C)c(C)c(C)c3C#N)C[C@H]2O)n[nH]1
InChIInChI=1S/C18H23N5O/c1-10-5-15(22-21-10)6-14-8-23(9-17(14)24)18-16(7-19)12(3)11(2)13(4)20-18/h5,14,17,24H,6,8-9H2,1-4H3,(H,21,22)/t14-,17-/m1/s1
InChIKeyADIHUHGSBDFQNK-RHSMWYFYSA-N
XLogP1.95
TPSA88.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-(2-methylpyrimidin-4-yl)pyrrolidin-3-ol
CID 135104291
(3S,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-(5-methyl-1,3,4-thiadiazol-2-yl)pyrrolidin-3-ol
CID 155493377
2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-phenylpyridine-3-carboxylic acid
CID 155494186
2-[(3R,4R)-3-methoxy-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-1-yl]-4,5,6-trimethylpyridine-3-carbonitrile
CID 135110545
methyl 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-6-methylpyrimidine-4-carboxylate
CID 155500099
3-[[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]methyl]benzonitrile
CID 135089966
(3R,4R)-1-(3-fluoro-4-pyridinyl)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 135118104
(3R,4R)-4-[(5-methyl-1H-pyrazol-3-yl)methyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)pyrrolidin-3-ol
CID 155507113
2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidine-1-carbonyl]-6-methylpyran-4-one
CID 135101999
[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-(5-methyl-1H-imidazol-4-yl)methanone
CID 135120841
(3S,4R)-1-[[4-(2-aminoethyl)phenyl]methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 134699837
(3S,4R)-1-[(4-fluorophenyl)methyl]-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-3-ol
CID 135097101

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-4,5,6-trimethylpyridine-3-carbonitrile?
The IUPAC name of 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-4,5,6-trimethylpyridine-3-carbonitrile (CID 135105465) is 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-4,5,6-trimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-4,5,6-trimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-4,5,6-trimethylpyridine-3-carbonitrile is Cc1cc(C[C@@H]2CN(c3nc(C)c(C)c(C)c3C#N)C[C@H]2O)n[nH]1.
What is the InChIKey of 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-4,5,6-trimethylpyridine-3-carbonitrile?
The InChIKey is ADIHUHGSBDFQNK-RHSMWYFYSA-N. The full InChI is InChI=1S/C18H23N5O/c1-10-5-15(22-21-10)6-14-8-23(9-17(14)24)18-16(7-19)12(3)11(2)13(4)20-18/h5,14,17,24H,6,8-9H2,1-4H3,(H,21,22)/t14-,17-/m1/s1.
What are the key properties of 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-4,5,6-trimethylpyridine-3-carbonitrile?
2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-4,5,6-trimethylpyridine-3-carbonitrile has a molecular weight of 325.42 g/mol, XLogP of 1.95, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-hydroxy-4-[(5-methyl-1H-pyrazol-3-yl)methyl]pyrrolidin-1-yl]-4,5,6-trimethylpyridine-3-carbonitrile is sourced from PubChem (CID 135105465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).