N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine

C28H40FN5S — CID 42878148

IUPACN-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCc1nn(-c2cccc(F)c2)c(N2CCN(CC)CC2)c1CN(CCC)Cc1ccc(C)s1
InChIInChI=1S/C28H40FN5S/c1-5-9-27-26(21-32(14-6-2)20-25-13-12-22(4)35-25)28(33-17-15-31(7-3)16-18-33)34(30-27)24-11-8-10-23(29)19-24/h8,10-13,19H,5-7,9,14-18,20-21H2,1-4H3
InChIKeyGLLUUUYPGJEKGJ-UHFFFAOYSA-N
MW497.73 g/mol
LogP5.89
Rot. Bonds11

About N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine

N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine (PubChem CID 42878148) has the molecular formula C28H40FN5S and a molecular weight of 497.73 g/mol. Its IUPAC name is N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine
PubChem CID42878148
Molecular FormulaC28H40FN5S
Molecular Weight497.73 g/mol
Exact Mass497.30
IUPAC NameN-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCc1nn(-c2cccc(F)c2)c(N2CCN(CC)CC2)c1CN(CCC)Cc1ccc(C)s1
InChIInChI=1S/C28H40FN5S/c1-5-9-27-26(21-32(14-6-2)20-25-13-12-22(4)35-25)28(33-17-15-31(7-3)16-18-33)34(30-27)24-11-8-10-23(29)19-24/h8,10-13,19H,5-7,9,14-18,20-21H2,1-4H3
InChIKeyGLLUUUYPGJEKGJ-UHFFFAOYSA-N
XLogP5.89
TPSA27.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.73
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-(furan-3-ylmethyl)propan-2-amine
CID 42690454
4-[[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-propylamino]methyl]benzene-1,2-diol
CID 42878180
N-[(3-ethoxyphenyl)methyl]-N-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]propan-1-amine
CID 42690545
N-[[1-(3-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[[2-(trifluoromethyl)phenyl]methyl]propan-1-amine
CID 46080849
2-ethyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-propylhexanamide
CID 46080700
3-cyclohexyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propylurea
CID 46080794
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-3-fluoro-N-(2-methoxyethyl)benzamide
CID 42877042
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-[[3-ethyl-5-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)pyrazol-4-yl]methyl]-N-(pyridin-2-ylmethyl)ethanamine
CID 42878090
3-tert-butyl-1-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-1-propan-2-ylurea
CID 42876686
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)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methoxyethyl)cyclopentanecarboxamide
CID 46079291

Frequently Asked Questions

What is the IUPAC name of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine (CID 42878148) is N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine is CCCc1nn(-c2cccc(F)c2)c(N2CCN(CC)CC2)c1CN(CCC)Cc1ccc(C)s1.
What is the InChIKey of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine?
The InChIKey is GLLUUUYPGJEKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40FN5S/c1-5-9-27-26(21-32(14-6-2)20-25-13-12-22(4)35-25)28(33-17-15-31(7-3)16-18-33)34(30-27)24-11-8-10-23(29)19-24/h8,10-13,19H,5-7,9,14-18,20-21H2,1-4H3.
What are the key properties of N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine?
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine has a molecular weight of 497.73 g/mol, XLogP of 5.89, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-propylpyrazol-4-yl]methyl]-N-[(5-methylthiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 42878148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).