[1-ethyl-5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone

C22H30FN5O — CID 45161612

IUPAC[1-ethyl-5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCCn1nc(C(=O)N2CCN(C)CC2)c2c1CCC(NCc1ccccc1F)C2
InChIInChI=1S/C22H30FN5O/c1-3-28-20-9-8-17(24-15-16-6-4-5-7-19(16)23)14-18(20)21(25-28)22(29)27-12-10-26(2)11-13-27/h4-7,17,24H,3,8-15H2,1-2H3
InChIKeyHTCKATRHONMCEH-UHFFFAOYSA-N
MW399.51 g/mol
LogP2.08
Rot. Bonds5

About [1-ethyl-5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone

[1-ethyl-5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 45161612) has the molecular formula C22H30FN5O and a molecular weight of 399.51 g/mol. Its IUPAC name is [1-ethyl-5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[1-ethyl-5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID45161612
Molecular FormulaC22H30FN5O
Molecular Weight399.51 g/mol
Exact Mass399.24
IUPAC Name[1-ethyl-5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCCn1nc(C(=O)N2CCN(C)CC2)c2c1CCC(NCc1ccccc1F)C2
InChIInChI=1S/C22H30FN5O/c1-3-28-20-9-8-17(24-15-16-6-4-5-7-19(16)23)14-18(20)21(25-28)22(29)27-12-10-26(2)11-13-27/h4-7,17,24H,3,8-15H2,1-2H3
InChIKeyHTCKATRHONMCEH-UHFFFAOYSA-N
XLogP2.08
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[(2-fluorophenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 45160775
[5-[(2-chlorophenyl)methylamino]-1-propyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 45160212
[5-[(2-methoxyphenyl)methylamino]-1-prop-2-enyl-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 45165411
azepan-1-yl-[1-ethyl-5-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45165322
[(5R)-1-ethyl-5-[(1-phenylcyclohexyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 26139421
[1-ethyl-5-[(4-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45160528
[(5S)-1-ethyl-5-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-thiomorpholin-4-ylmethanone
CID 26145167
[1-ethyl-5-(2-phenylethylamino)-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 45164558
[1-ethyl-5-[(3-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-morpholin-4-ylmethanone
CID 45161243
(4-methylpiperazin-1-yl)-[(5S)-1-propyl-5-(2,2,2-trifluoroethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 29169799
[(5S)-1-ethyl-5-[(5-phenyl-1,2-oxazol-3-yl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-pyrrolidin-1-ylmethanone
CID 26227307
azepan-1-yl-[1-ethyl-5-(pyridin-4-ylmethylamino)-4,5,6,7-tetrahydroindazol-3-yl]methanone
CID 45162740

Frequently Asked Questions

What is the IUPAC name of [1-ethyl-5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [1-ethyl-5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 45161612) is [1-ethyl-5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [1-ethyl-5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [1-ethyl-5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone is CCn1nc(C(=O)N2CCN(C)CC2)c2c1CCC(NCc1ccccc1F)C2.
What is the InChIKey of [1-ethyl-5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is HTCKATRHONMCEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5O/c1-3-28-20-9-8-17(24-15-16-6-4-5-7-19(16)23)14-18(20)21(25-28)22(29)27-12-10-26(2)11-13-27/h4-7,17,24H,3,8-15H2,1-2H3.
What are the key properties of [1-ethyl-5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
[1-ethyl-5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 399.51 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-ethyl-5-[(2-fluorophenyl)methylamino]-4,5,6,7-tetrahydroindazol-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 45161612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).