(2S)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-pyrrolidin-1-ylpropan-1-one

C13H22N4O — CID 124506995

IUPAC(2S)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-pyrrolidin-1-ylpropan-1-one
SMILESC[C@@H](C(=O)N1CCCC1)N(C)Cc1cnn(C)c1
InChIInChI=1S/C13H22N4O/c1-11(13(18)17-6-4-5-7-17)15(2)9-12-8-14-16(3)10-12/h8,10-11H,4-7,9H2,1-3H3/t11-/m0/s1
InChIKeyLWISHXANTIQDJQ-NSHDSACASA-N
MW250.35 g/mol
LogP0.86
Rot. Bonds4

About (2S)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-pyrrolidin-1-ylpropan-1-one

(2S)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-pyrrolidin-1-ylpropan-1-one (PubChem CID 124506995) has the molecular formula C13H22N4O and a molecular weight of 250.35 g/mol. Its IUPAC name is (2S)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-pyrrolidin-1-ylpropan-1-one.

Molecular Properties

Compound Name(2S)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-pyrrolidin-1-ylpropan-1-one
PubChem CID124506995
Molecular FormulaC13H22N4O
Molecular Weight250.35 g/mol
Exact Mass250.18
IUPAC Name(2S)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-pyrrolidin-1-ylpropan-1-one
SMILESC[C@@H](C(=O)N1CCCC1)N(C)Cc1cnn(C)c1
InChIInChI=1S/C13H22N4O/c1-11(13(18)17-6-4-5-7-17)15(2)9-12-8-14-16(3)10-12/h8,10-11H,4-7,9H2,1-3H3/t11-/m0/s1
InChIKeyLWISHXANTIQDJQ-NSHDSACASA-N
XLogP0.86
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.35
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[benzyl(methyl)amino]-1-piperidin-1-ylpropan-1-one
CID 78786454
(2R)-2-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl-methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 124757474
2-[methyl-[(4-methylphenyl)methyl]amino]-1-piperidin-1-ylpropan-1-one
CID 78786460
2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-phenylpropan-1-one
CID 60681815
2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-(4-methylphenyl)propan-1-one
CID 62035251
(4S)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-pyrrolidin-1-ylpentanamide
CID 126426485
5-[1-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]ethyl]furan-2-carboxylic acid
CID 79084792
1-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine
CID 104554967
2-[methyl-[(4-propyl-1,2,4-triazol-3-yl)methyl]amino]-1-pyrrolidin-1-ylpropan-1-one
CID 131914115
(2S)-2-[benzyl(methyl)amino]-N-[(1-methylpyrazol-4-yl)methyl]propanamide
CID 95772431
2-[(1-methylpyrazol-4-yl)amino]-1-piperidin-1-ylpropan-1-one
CID 79769934
(2S)-1-[4-(benzenesulfonyl)piperazin-1-yl]-2-[(1-benzylpyrazol-4-yl)methyl-methylamino]propan-1-one
CID 40810316

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-pyrrolidin-1-ylpropan-1-one?
The IUPAC name of (2S)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-pyrrolidin-1-ylpropan-1-one (CID 124506995) is (2S)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-pyrrolidin-1-ylpropan-1-one.
What is the SMILES notation for (2S)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-pyrrolidin-1-ylpropan-1-one?
The canonical SMILES for (2S)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-pyrrolidin-1-ylpropan-1-one is C[C@@H](C(=O)N1CCCC1)N(C)Cc1cnn(C)c1.
What is the InChIKey of (2S)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-pyrrolidin-1-ylpropan-1-one?
The InChIKey is LWISHXANTIQDJQ-NSHDSACASA-N. The full InChI is InChI=1S/C13H22N4O/c1-11(13(18)17-6-4-5-7-17)15(2)9-12-8-14-16(3)10-12/h8,10-11H,4-7,9H2,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-pyrrolidin-1-ylpropan-1-one?
(2S)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-pyrrolidin-1-ylpropan-1-one has a molecular weight of 250.35 g/mol, XLogP of 0.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-pyrrolidin-1-ylpropan-1-one is sourced from PubChem (CID 124506995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).