1-[3-(2-methylpyrazol-3-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

C16H21N3O3 — CID 126769945

IUPAC1-[3-(2-methylpyrazol-3-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCn1nccc1C=CC(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C16H21N3O3/c1-18-12(8-9-17-18)6-7-15(20)19-13-5-3-2-4-11(13)10-14(19)16(21)22/h6-9,11,13-14H,2-5,10H2,1H3,(H,21,22)
InChIKeyCATOLQDMNJKVOU-UHFFFAOYSA-N
MW303.36 g/mol
LogP1.68
Rot. Bonds3

About 1-[3-(2-methylpyrazol-3-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid

1-[3-(2-methylpyrazol-3-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (PubChem CID 126769945) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-[3-(2-methylpyrazol-3-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(2-methylpyrazol-3-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
PubChem CID126769945
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name1-[3-(2-methylpyrazol-3-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
SMILESCn1nccc1C=CC(=O)N1C(C(=O)O)CC2CCCCC21
InChIInChI=1S/C16H21N3O3/c1-18-12(8-9-17-18)6-7-15(20)19-13-5-3-2-4-11(13)10-14(19)16(21)22/h6-9,11,13-14H,2-5,10H2,1H3,(H,21,22)
InChIKeyCATOLQDMNJKVOU-UHFFFAOYSA-N
XLogP1.68
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(2S,3aS,7aR)-1-[(Z)-3-(furan-2-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 129353997
(3S)-4-[(E)-3-(2-methylpyrazol-3-yl)prop-2-enoyl]morpholine-3-carboxylic acid
CID 124513672
(2S,3aR,7aS)-1-(2-methylfuran-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 98750400
(2S,3aR,7aR)-1-[2-(1-methylpyrazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124829034
1-(1,5-dimethylpyrazole-4-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 43209912
(2S,3aS,7aS)-1-[2-(1-methylpyrazol-4-yl)acetyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 124829033
1-(3-hydroxypyrrolidin-1-yl)-3-(2-methylpyrazol-3-yl)prop-2-en-1-one
CID 76977640
1-(2,2-dimethylpropanoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 16771274
(2S,3aR,7aR)-1-(1,2-oxazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 129430578
methyl 1-[(E)-3-(furan-2-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylate
CID 51112298
(2S,3aR,7aS)-1-(2,5-dimethylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 98886755
1-(1,5-dimethylpyrazole-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid
CID 119169319

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-methylpyrazol-3-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The IUPAC name of 1-[3-(2-methylpyrazol-3-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid (CID 126769945) is 1-[3-(2-methylpyrazol-3-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid.
What is the SMILES notation for 1-[3-(2-methylpyrazol-3-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The canonical SMILES for 1-[3-(2-methylpyrazol-3-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is Cn1nccc1C=CC(=O)N1C(C(=O)O)CC2CCCCC21.
What is the InChIKey of 1-[3-(2-methylpyrazol-3-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
The InChIKey is CATOLQDMNJKVOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-18-12(8-9-17-18)6-7-15(20)19-13-5-3-2-4-11(13)10-14(19)16(21)22/h6-9,11,13-14H,2-5,10H2,1H3,(H,21,22).
What are the key properties of 1-[3-(2-methylpyrazol-3-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid?
1-[3-(2-methylpyrazol-3-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-methylpyrazol-3-yl)prop-2-enoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid is sourced from PubChem (CID 126769945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).