methyl (2S)-2-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate

C17H19N3O2 — CID 97157407

IUPACmethyl (2S)-2-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCOC(=O)[C@@H](C)c1c(C)nn(Cc2cccc(C#N)c2)c1C
InChIInChI=1S/C17H19N3O2/c1-11(17(21)22-4)16-12(2)19-20(13(16)3)10-15-7-5-6-14(8-15)9-18/h5-8,11H,10H2,1-4H3/t11-/m0/s1
InChIKeyFBYVNTCJNCZOBG-NSHDSACASA-N
MW297.36 g/mol
LogP2.70
Rot. Bonds4

About methyl (2S)-2-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate

methyl (2S)-2-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate (PubChem CID 97157407) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is methyl (2S)-2-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate
PubChem CID97157407
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Namemethyl (2S)-2-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate
SMILESCOC(=O)[C@@H](C)c1c(C)nn(Cc2cccc(C#N)c2)c1C
InChIInChI=1S/C17H19N3O2/c1-11(17(21)22-4)16-12(2)19-20(13(16)3)10-15-7-5-6-14(8-15)9-18/h5-8,11H,10H2,1-4H3/t11-/m0/s1
InChIKeyFBYVNTCJNCZOBG-NSHDSACASA-N
XLogP2.70
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-carboxylic acid
CID 43565410
3-[[4-(hydroxymethyl)-3,5-dimethylpyrazol-1-yl]methyl]benzonitrile
CID 43647357
3-[[3,5-dimethyl-4-(methylaminomethyl)pyrazol-1-yl]methyl]benzonitrile
CID 43647689
1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 82912440
methyl 2-[3,5-dimethyl-1-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]pyrazol-4-yl]propanoate
CID 75386587
1-benzyl-N-(3-cyanophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 9269723
3-[[3,5-dimethyl-4-(propylaminomethyl)pyrazol-1-yl]methyl]benzonitrile
CID 43647905
methyl (2S)-2-[3,5-dimethyl-1-[(1-phenyltetrazol-5-yl)methyl]pyrazol-4-yl]propanoate
CID 97065527
dimethyl 2-[[1-[(3-cyanophenyl)methyl]triazol-4-yl]methyl]propanedioate
CID 166386482
methyl 3-[(3-cyanophenyl)methylsulfonylamino]-2-hydroxypropanoate
CID 103878673
methyl 2-[(3-cyanophenyl)methylamino]-4-methylpentanoate
CID 43231753
6-bromo-N-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-(trifluoromethyl)quinoline-4-carboxamide
CID 118171017

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The IUPAC name of methyl (2S)-2-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate (CID 97157407) is methyl (2S)-2-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate is COC(=O)[C@@H](C)c1c(C)nn(Cc2cccc(C#N)c2)c1C.
What is the InChIKey of methyl (2S)-2-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate?
The InChIKey is FBYVNTCJNCZOBG-NSHDSACASA-N. The full InChI is InChI=1S/C17H19N3O2/c1-11(17(21)22-4)16-12(2)19-20(13(16)3)10-15-7-5-6-14(8-15)9-18/h5-8,11H,10H2,1-4H3/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate?
methyl (2S)-2-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate has a molecular weight of 297.36 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[1-[(3-cyanophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanoate is sourced from PubChem (CID 97157407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).