[(3S,4R)-1-[[4-(hydroxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol

C17H23N3O2 — CID 120581535

IUPAC[(3S,4R)-1-[[4-(hydroxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
SMILESCn1cc([C@@H]2CN(Cc3ccc(CO)cc3)C[C@H]2CO)cn1
InChIInChI=1S/C17H23N3O2/c1-19-8-15(6-18-19)17-10-20(9-16(17)12-22)7-13-2-4-14(11-21)5-3-13/h2-6,8,16-17,21-22H,7,9-12H2,1H3/t16-,17-/m0/s1
InChIKeyAQVCPYGLIBXYPI-IRXDYDNUSA-N
MW301.39 g/mol
LogP1.12
Rot. Bonds5

About [(3S,4R)-1-[[4-(hydroxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol

[(3S,4R)-1-[[4-(hydroxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol (PubChem CID 120581535) has the molecular formula C17H23N3O2 and a molecular weight of 301.39 g/mol. Its IUPAC name is [(3S,4R)-1-[[4-(hydroxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4R)-1-[[4-(hydroxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
PubChem CID120581535
Molecular FormulaC17H23N3O2
Molecular Weight301.39 g/mol
Exact Mass301.18
IUPAC Name[(3S,4R)-1-[[4-(hydroxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
SMILESCn1cc([C@@H]2CN(Cc3ccc(CO)cc3)C[C@H]2CO)cn1
InChIInChI=1S/C17H23N3O2/c1-19-8-15(6-18-19)17-10-20(9-16(17)12-22)7-13-2-4-14(11-21)5-3-13/h2-6,8,16-17,21-22H,7,9-12H2,1H3/t16-,17-/m0/s1
InChIKeyAQVCPYGLIBXYPI-IRXDYDNUSA-N
XLogP1.12
TPSA61.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.39
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4R)-1-[(1-methylbenzimidazol-2-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
CID 100669633
[(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
CID 129001695
[(3S,4R)-1-(cyclohexylmethyl)-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
CID 120581540
[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-(piperidin-4-ylmethyl)pyrrolidin-3-yl]methanol;hydrochloride
CID 120857534
[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(E)-4-phenylbut-3-enyl]pyrrolidin-3-yl]methanol
CID 139019953
[(1S,2R)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanol
CID 95004042
[(1R,2S)-2-(1-methylpyrazol-4-yl)cyclopropyl]methanol
CID 95004048
[(3S,4R)-1-[[5-(5-methylfuran-2-yl)-1H-pyrazol-4-yl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
CID 120602675
(3S,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxylic acid
CID 124833087
[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol
CID 131956608
[(3R,4S)-1-benzyl-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]carbamic acid
CID 146401949
[(3S,4R)-1-[(2-amino-4-pyridinyl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol
CID 154737564

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-[[4-(hydroxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4R)-1-[[4-(hydroxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol (CID 120581535) is [(3S,4R)-1-[[4-(hydroxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4R)-1-[[4-(hydroxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4R)-1-[[4-(hydroxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol is Cn1cc([C@@H]2CN(Cc3ccc(CO)cc3)C[C@H]2CO)cn1.
What is the InChIKey of [(3S,4R)-1-[[4-(hydroxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
The InChIKey is AQVCPYGLIBXYPI-IRXDYDNUSA-N. The full InChI is InChI=1S/C17H23N3O2/c1-19-8-15(6-18-19)17-10-20(9-16(17)12-22)7-13-2-4-14(11-21)5-3-13/h2-6,8,16-17,21-22H,7,9-12H2,1H3/t16-,17-/m0/s1.
What are the key properties of [(3S,4R)-1-[[4-(hydroxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
[(3S,4R)-1-[[4-(hydroxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol has a molecular weight of 301.39 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-[[4-(hydroxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 120581535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).