piperidin-1-yl-[1-prop-2-enyl-5-(2-pyridin-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone

C23H31N5O — CID 45160663

IUPACpiperidin-1-yl-[1-prop-2-enyl-5-(2-pyridin-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESC=CCn1nc(C(=O)N2CCCCC2)c2c1CCC(NCCc1ccccn1)C2
InChIInChI=1S/C23H31N5O/c1-2-14-28-21-10-9-19(25-13-11-18-8-4-5-12-24-18)17-20(21)22(26-28)23(29)27-15-6-3-7-16-27/h2,4-5,8,12,19,25H,1,3,6-7,9-11,13-17H2
InChIKeyFOVSOXHJOWWRPD-UHFFFAOYSA-N
MW393.54 g/mol
LogP2.78
Rot. Bonds7

About piperidin-1-yl-[1-prop-2-enyl-5-(2-pyridin-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone

piperidin-1-yl-[1-prop-2-enyl-5-(2-pyridin-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone (PubChem CID 45160663) has the molecular formula C23H31N5O and a molecular weight of 393.54 g/mol. Its IUPAC name is piperidin-1-yl-[1-prop-2-enyl-5-(2-pyridin-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone.

Molecular Properties

Compound Namepiperidin-1-yl-[1-prop-2-enyl-5-(2-pyridin-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
PubChem CID45160663
Molecular FormulaC23H31N5O
Molecular Weight393.54 g/mol
Exact Mass393.25
IUPAC Namepiperidin-1-yl-[1-prop-2-enyl-5-(2-pyridin-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
SMILESC=CCn1nc(C(=O)N2CCCCC2)c2c1CCC(NCCc1ccccn1)C2
InChIInChI=1S/C23H31N5O/c1-2-14-28-21-10-9-19(25-13-11-18-8-4-5-12-24-18)17-20(21)22(26-28)23(29)27-15-6-3-7-16-27/h2,4-5,8,12,19,25H,1,3,6-7,9-11,13-17H2
InChIKeyFOVSOXHJOWWRPD-UHFFFAOYSA-N
XLogP2.78
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.54
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(5S)-1-(2-methylpropyl)-5-(2-pyridin-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 26234647
azepan-1-yl-[(5R)-1-prop-2-enyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26147670
azepan-1-yl-[(5R)-5-(2,3-dihydro-1H-inden-2-ylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26134079
azepan-1-yl-[5-(cycloheptylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45162557
azepan-1-yl-[(5S)-5-(cyclohexylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26227373
[(5S)-5-(2-morpholin-4-ylethylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 51633070
[5-(3-ethoxypropylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 45160130
[1-prop-2-enyl-5-(2,2,2-trifluoroethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45164851
piperidin-1-yl-[5-(3-propan-2-yloxypropylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45160662
morpholin-4-yl-[5-(3-phenylpropylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45161772
[5-[2-(2-fluorophenyl)ethylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45163584
[(5S)-5-[(3-fluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 26134232

Frequently Asked Questions

What is the IUPAC name of piperidin-1-yl-[1-prop-2-enyl-5-(2-pyridin-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The IUPAC name of piperidin-1-yl-[1-prop-2-enyl-5-(2-pyridin-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone (CID 45160663) is piperidin-1-yl-[1-prop-2-enyl-5-(2-pyridin-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone.
What is the SMILES notation for piperidin-1-yl-[1-prop-2-enyl-5-(2-pyridin-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The canonical SMILES for piperidin-1-yl-[1-prop-2-enyl-5-(2-pyridin-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone is C=CCn1nc(C(=O)N2CCCCC2)c2c1CCC(NCCc1ccccn1)C2.
What is the InChIKey of piperidin-1-yl-[1-prop-2-enyl-5-(2-pyridin-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone?
The InChIKey is FOVSOXHJOWWRPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O/c1-2-14-28-21-10-9-19(25-13-11-18-8-4-5-12-24-18)17-20(21)22(26-28)23(29)27-15-6-3-7-16-27/h2,4-5,8,12,19,25H,1,3,6-7,9-11,13-17H2.
What are the key properties of piperidin-1-yl-[1-prop-2-enyl-5-(2-pyridin-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone?
piperidin-1-yl-[1-prop-2-enyl-5-(2-pyridin-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone has a molecular weight of 393.54 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for piperidin-1-yl-[1-prop-2-enyl-5-(2-pyridin-2-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone is sourced from PubChem (CID 45160663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).