[5-(butylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone

C20H33N5O — CID 45162562

IUPAC[5-(butylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESC=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CCC(NCCCC)C2
InChIInChI=1S/C20H33N5O/c1-4-6-9-21-16-7-8-18-17(15-16)19(22-25(18)10-5-2)20(26)24-13-11-23(3)12-14-24/h5,16,21H,2,4,6-15H2,1,3H3
InChIKeyZNMGDBGAGVVJAJ-UHFFFAOYSA-N
MW359.52 g/mol
LogP1.70
Rot. Bonds7

About [5-(butylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone

[5-(butylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 45162562) has the molecular formula C20H33N5O and a molecular weight of 359.52 g/mol. Its IUPAC name is [5-(butylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(butylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID45162562
Molecular FormulaC20H33N5O
Molecular Weight359.52 g/mol
Exact Mass359.27
IUPAC Name[5-(butylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESC=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CCC(NCCCC)C2
InChIInChI=1S/C20H33N5O/c1-4-6-9-21-16-7-8-18-17(15-16)19(22-25(18)10-5-2)20(26)24-13-11-23(3)12-14-24/h5,16,21H,2,4,6-15H2,1,3H3
InChIKeyZNMGDBGAGVVJAJ-UHFFFAOYSA-N
XLogP1.70
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.52
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[5-(cyclohexylmethylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 45162837
[5-(3-ethoxypropylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 45160130
piperidin-1-yl-[5-(3-propan-2-yloxypropylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45160662
[5-[(2-fluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 45160775
[5-[(2-methoxyphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 45165411
[(5S)-5-(2-morpholin-4-ylethylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-piperidin-1-ylmethanone
CID 51633070
(4-methylpiperazin-1-yl)-[5-(2-methylpropylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45164495
(4-methylpiperazin-1-yl)-[(5S)-1-propyl-5-(2,2,2-trifluoroethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 29169799
[1-prop-2-enyl-5-(2,2,2-trifluoroethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45164851
morpholin-4-yl-[5-(3-phenylpropylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45161772
[5-(prop-2-enylamino)-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 45161871
azepan-1-yl-[(5R)-1-prop-2-enyl-5-(2-pyridin-4-ylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 26147670

Frequently Asked Questions

What is the IUPAC name of [5-(butylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-(butylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 45162562) is [5-(butylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(butylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(butylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone is C=CCn1nc(C(=O)N2CCN(C)CC2)c2c1CCC(NCCCC)C2.
What is the InChIKey of [5-(butylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is ZNMGDBGAGVVJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5O/c1-4-6-9-21-16-7-8-18-17(15-16)19(22-25(18)10-5-2)20(26)24-13-11-23(3)12-14-24/h5,16,21H,2,4,6-15H2,1,3H3.
What are the key properties of [5-(butylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
[5-(butylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 359.52 g/mol, XLogP of 1.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(butylamino)-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 45162562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).