(2S)-2-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenylbutanamide

C16H22N4O — CID 106047350

IUPAC(2S)-2-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenylbutanamide
SMILESCc1c(CNC(=O)[C@@H](N)CCc2ccccc2)cnn1C
InChIInChI=1S/C16H22N4O/c1-12-14(11-19-20(12)2)10-18-16(21)15(17)9-8-13-6-4-3-5-7-13/h3-7,11,15H,8-10,17H2,1-2H3,(H,18,21)/t15-/m0/s1
InChIKeyDFOXODICCRIISO-HNNXBMFYSA-N
MW286.38 g/mol
LogP1.30
Rot. Bonds6

About (2S)-2-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenylbutanamide

(2S)-2-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenylbutanamide (PubChem CID 106047350) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is (2S)-2-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenylbutanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenylbutanamide
PubChem CID106047350
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name(2S)-2-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenylbutanamide
SMILESCc1c(CNC(=O)[C@@H](N)CCc2ccccc2)cnn1C
InChIInChI=1S/C16H22N4O/c1-12-14(11-19-20(12)2)10-18-16(21)15(17)9-8-13-6-4-3-5-7-13/h3-7,11,15H,8-10,17H2,1-2H3,(H,18,21)/t15-/m0/s1
InChIKeyDFOXODICCRIISO-HNNXBMFYSA-N
XLogP1.30
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-N-[(4-methyl-3-pyridinyl)methyl]-4-phenylbutanamide
CID 114955951
(2R)-2-amino-N-[(3-methyl-4-pyridinyl)methyl]-4-phenylbutanamide
CID 166260300
3-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-methylbutanamide
CID 106047225
2-amino-N-[(2-fluorophenyl)methyl]-4-phenylbutanamide
CID 114924929
(2S)-2-amino-N-[(2-bromophenyl)methyl]-4-phenylbutanamide
CID 104984212
2-amino-N-[2-(carbamoylamino)ethyl]-4-phenylbutanamide
CID 114929288
4-[(1,5-dimethylpyrazol-4-yl)methylcarbamoylamino]-5-phenylpentanoic acid
CID 122008021
2-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 106047403
2-amino-N-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylbutanamide
CID 114927077
(2S)-2-amino-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-phenylbutanamide
CID 106302587
2-amino-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-4-phenylbutanamide
CID 106371744
2-amino-4-phenyl-N-prop-2-ynylbutanamide
CID 114925050

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenylbutanamide?
The IUPAC name of (2S)-2-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenylbutanamide (CID 106047350) is (2S)-2-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenylbutanamide.
What is the SMILES notation for (2S)-2-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenylbutanamide?
The canonical SMILES for (2S)-2-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenylbutanamide is Cc1c(CNC(=O)[C@@H](N)CCc2ccccc2)cnn1C.
What is the InChIKey of (2S)-2-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenylbutanamide?
The InChIKey is DFOXODICCRIISO-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-12-14(11-19-20(12)2)10-18-16(21)15(17)9-8-13-6-4-3-5-7-13/h3-7,11,15H,8-10,17H2,1-2H3,(H,18,21)/t15-/m0/s1.
What are the key properties of (2S)-2-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenylbutanamide?
(2S)-2-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenylbutanamide has a molecular weight of 286.38 g/mol, XLogP of 1.30, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4-phenylbutanamide is sourced from PubChem (CID 106047350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).