(2S)-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-phenylpropan-1-one

C18H23N3O — CID 136580853

IUPAC(2S)-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-phenylpropan-1-one
SMILESC[C@H](C(=O)N1CCC(Cc2cnn(C)c2)C1)c1ccccc1
InChIInChI=1S/C18H23N3O/c1-14(17-6-4-3-5-7-17)18(22)21-9-8-15(13-21)10-16-11-19-20(2)12-16/h3-7,11-12,14-15H,8-10,13H2,1-2H3/t14-,15?/m0/s1
InChIKeyLTYBLZDWXOUALK-MLCCFXAWSA-N
MW297.40 g/mol
LogP2.61
Rot. Bonds4

About (2S)-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-phenylpropan-1-one

(2S)-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-phenylpropan-1-one (PubChem CID 136580853) has the molecular formula C18H23N3O and a molecular weight of 297.40 g/mol. Its IUPAC name is (2S)-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-phenylpropan-1-one.

Molecular Properties

Compound Name(2S)-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-phenylpropan-1-one
PubChem CID136580853
Molecular FormulaC18H23N3O
Molecular Weight297.40 g/mol
Exact Mass297.18
IUPAC Name(2S)-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-phenylpropan-1-one
SMILESC[C@H](C(=O)N1CCC(Cc2cnn(C)c2)C1)c1ccccc1
InChIInChI=1S/C18H23N3O/c1-14(17-6-4-3-5-7-17)18(22)21-9-8-15(13-21)10-16-11-19-20(2)12-16/h3-7,11-12,14-15H,8-10,13H2,1-2H3/t14-,15?/m0/s1
InChIKeyLTYBLZDWXOUALK-MLCCFXAWSA-N
XLogP2.61
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(1-benzylcyclobutyl)-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 71854094
3-[(1-methylpyrazol-4-yl)methyl]-N-(naphthalen-2-ylmethyl)pyrrolidine-1-carboxamide
CID 71865708
[2-(2-methylphenyl)cyclopropyl]-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 71866030
3-amino-1-(3-benzylpyrrolidin-1-yl)-2-methyl-3-phenylpropan-1-one
CID 119725030
[(1S,2R)-2-(2-fluorophenyl)cyclopropyl]-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 124735224
cyclopropyl-[(3S)-3-[(3S)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carbonyl]piperidin-1-yl]methanone
CID 97319161
2-bicyclo[2.2.1]heptanyl-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 71866032
2-(2-chloro-4-hydroxyphenyl)-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone
CID 71914710
2-(2-chloro-4-hydroxyphenyl)-1-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]ethanone
CID 97075547
[(1R,2S)-2-(4-chlorophenyl)cyclopropyl]-[(3R)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]methanone
CID 97075513
N-ethyl-N'-(2-hydroxy-3-phenylpropyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboximidamide
CID 111998841
N-(3-fluoro-4-methylsulfanylphenyl)-3-[(1-methylpyrazol-4-yl)methyl]pyrrolidine-1-carboxamide
CID 71925253

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-phenylpropan-1-one?
The IUPAC name of (2S)-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-phenylpropan-1-one (CID 136580853) is (2S)-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-phenylpropan-1-one.
What is the SMILES notation for (2S)-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-phenylpropan-1-one?
The canonical SMILES for (2S)-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-phenylpropan-1-one is C[C@H](C(=O)N1CCC(Cc2cnn(C)c2)C1)c1ccccc1.
What is the InChIKey of (2S)-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-phenylpropan-1-one?
The InChIKey is LTYBLZDWXOUALK-MLCCFXAWSA-N. The full InChI is InChI=1S/C18H23N3O/c1-14(17-6-4-3-5-7-17)18(22)21-9-8-15(13-21)10-16-11-19-20(2)12-16/h3-7,11-12,14-15H,8-10,13H2,1-2H3/t14-,15?/m0/s1.
What are the key properties of (2S)-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-phenylpropan-1-one?
(2S)-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-phenylpropan-1-one has a molecular weight of 297.40 g/mol, XLogP of 2.61, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-2-phenylpropan-1-one is sourced from PubChem (CID 136580853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).