1-prop-2-enyl-5-(4-pyridin-4-ylpiperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid

C21H26N4O2 — CID 56719177

IUPAC1-prop-2-enyl-5-(4-pyridin-4-ylpiperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESC=CCn1nc(C(=O)O)c2c1CCC(N1CCC(c3ccncc3)CC1)C2
InChIInChI=1S/C21H26N4O2/c1-2-11-25-19-4-3-17(14-18(19)20(23-25)21(26)27)24-12-7-16(8-13-24)15-5-9-22-10-6-15/h2,5-6,9-10,16-17H,1,3-4,7-8,11-14H2,(H,26,27)
InChIKeySWQXXDMTRDIYDD-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.90
Rot. Bonds5

About 1-prop-2-enyl-5-(4-pyridin-4-ylpiperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid

1-prop-2-enyl-5-(4-pyridin-4-ylpiperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid (PubChem CID 56719177) has the molecular formula C21H26N4O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-prop-2-enyl-5-(4-pyridin-4-ylpiperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid.

Molecular Properties

Compound Name1-prop-2-enyl-5-(4-pyridin-4-ylpiperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
PubChem CID56719177
Molecular FormulaC21H26N4O2
Molecular Weight366.47 g/mol
Exact Mass366.21
IUPAC Name1-prop-2-enyl-5-(4-pyridin-4-ylpiperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
SMILESC=CCn1nc(C(=O)O)c2c1CCC(N1CCC(c3ccncc3)CC1)C2
InChIInChI=1S/C21H26N4O2/c1-2-11-25-19-4-3-17(14-18(19)20(23-25)21(26)27)24-12-7-16(8-13-24)15-5-9-22-10-6-15/h2,5-6,9-10,16-17H,1,3-4,7-8,11-14H2,(H,26,27)
InChIKeySWQXXDMTRDIYDD-UHFFFAOYSA-N
XLogP2.90
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-prop-2-enyl-5-(4-pyridin-4-ylpiperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid with MolForge

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Related Compounds

(5R)-5-(azepan-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 95217770
5-(4-morpholin-4-ylpiperidin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56701561
5-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56710945
morpholin-4-yl-(5-piperidin-1-yl-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl)methanone
CID 45163501
1-[4-[3-(azepane-1-carbonyl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-5-yl]piperazin-1-yl]ethanone
CID 45162099
1-ethyl-5-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56703728
azepan-1-yl-[5-(4-ethylpiperazin-1-yl)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45160910
azepan-1-yl-[(5R)-1-prop-2-enyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26147670
5-[methyl-[[2-(methylamino)pyrimidin-5-yl]methyl]amino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56706449
[1-methyl-5-(4-phenylpiperidin-1-yl)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45163549
5-[4-(acetamidomethyl)piperidin-1-yl]-1-ethyl-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 56704147
(5-hydroxy-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl)-thiomorpholin-4-ylmethanone
CID 131889576

Frequently Asked Questions

What is the IUPAC name of 1-prop-2-enyl-5-(4-pyridin-4-ylpiperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The IUPAC name of 1-prop-2-enyl-5-(4-pyridin-4-ylpiperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid (CID 56719177) is 1-prop-2-enyl-5-(4-pyridin-4-ylpiperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid.
What is the SMILES notation for 1-prop-2-enyl-5-(4-pyridin-4-ylpiperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The canonical SMILES for 1-prop-2-enyl-5-(4-pyridin-4-ylpiperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid is C=CCn1nc(C(=O)O)c2c1CCC(N1CCC(c3ccncc3)CC1)C2.
What is the InChIKey of 1-prop-2-enyl-5-(4-pyridin-4-ylpiperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
The InChIKey is SWQXXDMTRDIYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O2/c1-2-11-25-19-4-3-17(14-18(19)20(23-25)21(26)27)24-12-7-16(8-13-24)15-5-9-22-10-6-15/h2,5-6,9-10,16-17H,1,3-4,7-8,11-14H2,(H,26,27).
What are the key properties of 1-prop-2-enyl-5-(4-pyridin-4-ylpiperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid?
1-prop-2-enyl-5-(4-pyridin-4-ylpiperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid has a molecular weight of 366.47 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enyl-5-(4-pyridin-4-ylpiperidin-1-yl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid is sourced from PubChem (CID 56719177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).