1-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone

C17H21N3O — CID 96539682

IUPAC1-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
SMILESCc1ccc(C[C@@H]2CCCN2C(=O)Cn2cccn2)cc1
InChIInChI=1S/C17H21N3O/c1-14-5-7-15(8-6-14)12-16-4-2-11-20(16)17(21)13-19-10-3-9-18-19/h3,5-10,16H,2,4,11-13H2,1H3/t16-/m0/s1
InChIKeyUUAQJQSYZKOELU-INIZCTEOSA-N
MW283.38 g/mol
LogP2.43
Rot. Bonds4

About 1-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone

1-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone (PubChem CID 96539682) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 1-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone.

Molecular Properties

Compound Name1-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
PubChem CID96539682
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name1-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
SMILESCc1ccc(C[C@@H]2CCCN2C(=O)Cn2cccn2)cc1
InChIInChI=1S/C17H21N3O/c1-14-5-7-15(8-6-14)12-16-4-2-11-20(16)17(21)13-19-10-3-9-18-19/h3,5-10,16H,2,4,11-13H2,1H3/t16-/m0/s1
InChIKeyUUAQJQSYZKOELU-INIZCTEOSA-N
XLogP2.43
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-amino-1-[2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 83623294
1-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
CID 61410629
2-(methylamino)-1-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 124509626
3-[(2R)-1-(2-pyrazol-1-ylacetyl)piperidin-2-yl]propanoic acid
CID 94373970
2-(4-bromophenyl)-1-[(2R)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95325536
1-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-pyrazol-1-ylethanone
CID 42886235
1-[2-[2-[(4-methylphenyl)methyl]pyrrolidine-1-carbonyl]pyrrolidin-1-yl]butan-1-one
CID 136525446
2-methylsulfanyl-1-[2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 56779161
1-[(2S)-2-[(2S)-1-benzylpyrrolidin-2-yl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone
CID 94816467
1-[2-(chloromethyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 55187813
2-amino-1-[2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]pentan-1-one
CID 119316545
2-(2,3-dihydro-1H-inden-5-yl)-1-[(2S)-2-(pyrazol-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 95603521

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone?
The IUPAC name of 1-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone (CID 96539682) is 1-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone.
What is the SMILES notation for 1-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone?
The canonical SMILES for 1-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone is Cc1ccc(C[C@@H]2CCCN2C(=O)Cn2cccn2)cc1.
What is the InChIKey of 1-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone?
The InChIKey is UUAQJQSYZKOELU-INIZCTEOSA-N. The full InChI is InChI=1S/C17H21N3O/c1-14-5-7-15(8-6-14)12-16-4-2-11-20(16)17(21)13-19-10-3-9-18-19/h3,5-10,16H,2,4,11-13H2,1H3/t16-/m0/s1.
What are the key properties of 1-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone?
1-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone has a molecular weight of 283.38 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-[(4-methylphenyl)methyl]pyrrolidin-1-yl]-2-pyrazol-1-ylethanone is sourced from PubChem (CID 96539682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).