2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propylhexanamide

C28H44FN5O — CID 46080700

IUPAC2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propylhexanamide
SMILESCCCCC(CC)C(=O)N(CCC)Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(CC)CC1
InChIInChI=1S/C28H44FN5O/c1-6-10-12-23(8-3)28(35)33(15-7-2)21-26-22(5)30-34(25-14-11-13-24(29)20-25)27(26)32-18-16-31(9-4)17-19-32/h11,13-14,20,23H,6-10,12,15-19,21H2,1-5H3
InChIKeyXFCLUTBFCJPEIW-UHFFFAOYSA-N
MW485.69 g/mol
LogP5.42
Rot. Bonds12

About 2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propylhexanamide

2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propylhexanamide (PubChem CID 46080700) has the molecular formula C28H44FN5O and a molecular weight of 485.69 g/mol. Its IUPAC name is 2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propylhexanamide.

Molecular Properties

Compound Name2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propylhexanamide
PubChem CID46080700
Molecular FormulaC28H44FN5O
Molecular Weight485.69 g/mol
Exact Mass485.35
IUPAC Name2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propylhexanamide
SMILESCCCCC(CC)C(=O)N(CCC)Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(CC)CC1
InChIInChI=1S/C28H44FN5O/c1-6-10-12-23(8-3)28(35)33(15-7-2)21-26-22(5)30-34(25-14-11-13-24(29)20-25)27(26)32-18-16-31(9-4)17-19-32/h11,13-14,20,23H,6-10,12,15-19,21H2,1-5H3
InChIKeyXFCLUTBFCJPEIW-UHFFFAOYSA-N
XLogP5.42
TPSA44.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.69
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methoxypropyl)hexanamide
CID 93009255
3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea
CID 46080794
N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-2,2-dimethylpropanamide
CID 93008899
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 42877042
3-tert-butyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea
CID 42876686
N-butan-2-yl-4-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]benzamide
CID 46079410
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-propylfuran-2-carboxamide
CID 42876655
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 46079291
3-cyclopentyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methylpropyl)propanamide
CID 46078967
3-tert-butyl-1-cyclopropyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]urea
CID 46080806
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-4-pentyl-N-propylbenzamide
CID 46078009
3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-(2-methoxyethyl)urea
CID 46079322

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propylhexanamide?
The IUPAC name of 2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propylhexanamide (CID 46080700) is 2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propylhexanamide.
What is the SMILES notation for 2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propylhexanamide?
The canonical SMILES for 2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propylhexanamide is CCCCC(CC)C(=O)N(CCC)Cc1c(C)nn(-c2cccc(F)c2)c1N1CCN(CC)CC1.
What is the InChIKey of 2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propylhexanamide?
The InChIKey is XFCLUTBFCJPEIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H44FN5O/c1-6-10-12-23(8-3)28(35)33(15-7-2)21-26-22(5)30-34(25-14-11-13-24(29)20-25)27(26)32-18-16-31(9-4)17-19-32/h11,13-14,20,23H,6-10,12,15-19,21H2,1-5H3.
What are the key properties of 2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propylhexanamide?
2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propylhexanamide has a molecular weight of 485.69 g/mol, XLogP of 5.42, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propylhexanamide is sourced from PubChem (CID 46080700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).