[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(5-methyl-3,4-dihydropyrazol-2-yl)phenyl]methanone

C16H21N3O2 — CID 99608820

IUPAC[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(5-methyl-3,4-dihydropyrazol-2-yl)phenyl]methanone
SMILESCC1=NN(c2ccc(C(=O)N3CCC[C@H]3CO)cc2)CC1
InChIInChI=1S/C16H21N3O2/c1-12-8-10-19(17-12)14-6-4-13(5-7-14)16(21)18-9-2-3-15(18)11-20/h4-7,15,20H,2-3,8-11H2,1H3/t15-/m0/s1
InChIKeyIRHWMHGMFNBJQD-HNNXBMFYSA-N
MW287.36 g/mol
LogP1.87
Rot. Bonds3

About [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(5-methyl-3,4-dihydropyrazol-2-yl)phenyl]methanone

[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(5-methyl-3,4-dihydropyrazol-2-yl)phenyl]methanone (PubChem CID 99608820) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(5-methyl-3,4-dihydropyrazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(5-methyl-3,4-dihydropyrazol-2-yl)phenyl]methanone
PubChem CID99608820
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(5-methyl-3,4-dihydropyrazol-2-yl)phenyl]methanone
SMILESCC1=NN(c2ccc(C(=O)N3CCC[C@H]3CO)cc2)CC1
InChIInChI=1S/C16H21N3O2/c1-12-8-10-19(17-12)14-6-4-13(5-7-14)16(21)18-9-2-3-15(18)11-20/h4-7,15,20H,2-3,8-11H2,1H3/t15-/m0/s1
InChIKeyIRHWMHGMFNBJQD-HNNXBMFYSA-N
XLogP1.87
TPSA56.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(5-methyl-3,4-dihydropyrazol-2-yl)phenyl]methanone with MolForge

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Related Compounds

[4-(5-methyl-3,4-dihydropyrazol-2-yl)phenyl]-[(2R)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]methanone
CID 95290642
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone
CID 99698437
2-[4-[4-(5-methyl-3,4-dihydropyrazol-2-yl)benzoyl]thiomorpholin-3-yl]acetic acid
CID 119211050
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-methylsulfonylphenyl)methanone
CID 79029045
[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]-(4-phenylphenyl)methanone
CID 79027798
4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 66260511
2,3-dihydro-1H-inden-5-yl-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 66262411
4-[(2S)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]benzonitrile
CID 79028617
4-[(2R)-2-(hydroxymethyl)pyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 39086658
(3-amino-4-methylphenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 107210089
[2-(hydroxymethyl)azepan-1-yl]-pyridin-4-ylmethanone
CID 116636376
(4-fluorophenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone
CID 40620751

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(5-methyl-3,4-dihydropyrazol-2-yl)phenyl]methanone?
The IUPAC name of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(5-methyl-3,4-dihydropyrazol-2-yl)phenyl]methanone (CID 99608820) is [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(5-methyl-3,4-dihydropyrazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(5-methyl-3,4-dihydropyrazol-2-yl)phenyl]methanone?
The canonical SMILES for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(5-methyl-3,4-dihydropyrazol-2-yl)phenyl]methanone is CC1=NN(c2ccc(C(=O)N3CCC[C@H]3CO)cc2)CC1.
What is the InChIKey of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(5-methyl-3,4-dihydropyrazol-2-yl)phenyl]methanone?
The InChIKey is IRHWMHGMFNBJQD-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H21N3O2/c1-12-8-10-19(17-12)14-6-4-13(5-7-14)16(21)18-9-2-3-15(18)11-20/h4-7,15,20H,2-3,8-11H2,1H3/t15-/m0/s1.
What are the key properties of [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(5-methyl-3,4-dihydropyrazol-2-yl)phenyl]methanone?
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(5-methyl-3,4-dihydropyrazol-2-yl)phenyl]methanone has a molecular weight of 287.36 g/mol, XLogP of 1.87, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-[4-(5-methyl-3,4-dihydropyrazol-2-yl)phenyl]methanone is sourced from PubChem (CID 99608820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).