2-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid

C16H17N3O2 — CID 166287821

IUPAC2-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid
SMILESC=CCn1cc(CN2Cc3cccc(C(=O)O)c3C2)cn1
InChIInChI=1S/C16H17N3O2/c1-2-6-19-9-12(7-17-19)8-18-10-13-4-3-5-14(16(20)21)15(13)11-18/h2-5,7,9H,1,6,8,10-11H2,(H,20,21)
InChIKeyNPHWPCMAWUDFAE-UHFFFAOYSA-N
MW283.33 g/mol
LogP2.28
Rot. Bonds5

About 2-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid

2-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid (PubChem CID 166287821) has the molecular formula C16H17N3O2 and a molecular weight of 283.33 g/mol. Its IUPAC name is 2-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid.

Molecular Properties

Compound Name2-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid
PubChem CID166287821
Molecular FormulaC16H17N3O2
Molecular Weight283.33 g/mol
Exact Mass283.13
IUPAC Name2-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid
SMILESC=CCn1cc(CN2Cc3cccc(C(=O)O)c3C2)cn1
InChIInChI=1S/C16H17N3O2/c1-2-6-19-9-12(7-17-19)8-18-10-13-4-3-5-14(16(20)21)15(13)11-18/h2-5,7,9H,1,6,8,10-11H2,(H,20,21)
InChIKeyNPHWPCMAWUDFAE-UHFFFAOYSA-N
XLogP2.28
TPSA58.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 167799175
4-naphthalen-2-yloxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid
CID 70774741
2-(2-aminoethyl)-1,3-dihydroisoindole-4-carboxylic acid
CID 164660426
2-[2-oxo-2-(prop-2-enylamino)ethyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559336
2-[(4-cyclopropyl-1,3-thiazol-5-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 166287839
(3S,4S)-3-hydroxy-1-[(1-prop-2-enylpyrazol-4-yl)methyl]-4-propylpiperidine-4-carboxylic acid
CID 163309505
2-[2-(1-methylpyrazol-4-yl)acetyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 136556446
2-[(2-hydroxyphenyl)methyl]-3,4-dihydro-1H-isoquinoline-5-carboxylic acid
CID 104559625
(4S)-2-ethyl-4-phenyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecane
CID 97151516
(4R)-2-ethyl-4-phenyl-9-[(1-prop-2-enylpyrazol-4-yl)methyl]-2,9-diazaspiro[5.5]undecane
CID 97151517
2-[(1-ethylpyrazol-4-yl)methyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 65261093
(3-aminophenyl)-(1-prop-2-enylpyrazol-4-yl)methanone
CID 67160865

Frequently Asked Questions

What is the IUPAC name of 2-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid?
The IUPAC name of 2-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid (CID 166287821) is 2-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid.
What is the SMILES notation for 2-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid?
The canonical SMILES for 2-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid is C=CCn1cc(CN2Cc3cccc(C(=O)O)c3C2)cn1.
What is the InChIKey of 2-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid?
The InChIKey is NPHWPCMAWUDFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2/c1-2-6-19-9-12(7-17-19)8-18-10-13-4-3-5-14(16(20)21)15(13)11-18/h2-5,7,9H,1,6,8,10-11H2,(H,20,21).
What are the key properties of 2-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid?
2-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid has a molecular weight of 283.33 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-prop-2-enylpyrazol-4-yl)methyl]-1,3-dihydroisoindole-4-carboxylic acid is sourced from PubChem (CID 166287821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).