[(3S,4R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-pyridin-4-ylpyrrolidin-3-yl]methanol

C16H22N4O — CID 110202709

IUPAC[(3S,4R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-pyridin-4-ylpyrrolidin-3-yl]methanol
SMILESCc1nn(C)cc1CN1C[C@@H](CO)[C@H](c2ccncc2)C1
InChIInChI=1S/C16H22N4O/c1-12-14(7-19(2)18-12)8-20-9-15(11-21)16(10-20)13-3-5-17-6-4-13/h3-7,15-16,21H,8-11H2,1-2H3/t15-,16-/m0/s1
InChIKeyZVCQTAFWWRZUAV-HOTGVXAUSA-N
MW286.38 g/mol
LogP1.33
Rot. Bonds4

About [(3S,4R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-pyridin-4-ylpyrrolidin-3-yl]methanol

[(3S,4R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-pyridin-4-ylpyrrolidin-3-yl]methanol (PubChem CID 110202709) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is [(3S,4R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-pyridin-4-ylpyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-pyridin-4-ylpyrrolidin-3-yl]methanol
PubChem CID110202709
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name[(3S,4R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-pyridin-4-ylpyrrolidin-3-yl]methanol
SMILESCc1nn(C)cc1CN1C[C@@H](CO)[C@H](c2ccncc2)C1
InChIInChI=1S/C16H22N4O/c1-12-14(7-19(2)18-12)8-20-9-15(11-21)16(10-20)13-3-5-17-6-4-13/h3-7,15-16,21H,8-11H2,1-2H3/t15-,16-/m0/s1
InChIKeyZVCQTAFWWRZUAV-HOTGVXAUSA-N
XLogP1.33
TPSA54.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-pyridin-4-ylpyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-pyridin-4-ylpyrrolidin-3-yl]methanol (CID 110202709) is [(3S,4R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-pyridin-4-ylpyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-pyridin-4-ylpyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-pyridin-4-ylpyrrolidin-3-yl]methanol is Cc1nn(C)cc1CN1C[C@@H](CO)[C@H](c2ccncc2)C1.
What is the InChIKey of [(3S,4R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-pyridin-4-ylpyrrolidin-3-yl]methanol?
The InChIKey is ZVCQTAFWWRZUAV-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H22N4O/c1-12-14(7-19(2)18-12)8-20-9-15(11-21)16(10-20)13-3-5-17-6-4-13/h3-7,15-16,21H,8-11H2,1-2H3/t15-,16-/m0/s1.
What are the key properties of [(3S,4R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-pyridin-4-ylpyrrolidin-3-yl]methanol?
[(3S,4R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-pyridin-4-ylpyrrolidin-3-yl]methanol has a molecular weight of 286.38 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-[(1,3-dimethylpyrazol-4-yl)methyl]-4-pyridin-4-ylpyrrolidin-3-yl]methanol is sourced from PubChem (CID 110202709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).