ethyl 4-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-4-oxobutanoate

C26H39N5O3 — CID 46080373

IUPACethyl 4-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(Cc1c(C)nn(-c2ccccc2)c1N1CCN(C)CC1)CC(C)C
InChIInChI=1S/C26H39N5O3/c1-6-34-25(33)13-12-24(32)30(18-20(2)3)19-23-21(4)27-31(22-10-8-7-9-11-22)26(23)29-16-14-28(5)15-17-29/h7-11,20H,6,12-19H2,1-5H3
InChIKeyIOEJIARHXIFJEG-UHFFFAOYSA-N
MW469.63 g/mol
LogP3.26
Rot. Bonds10

About ethyl 4-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-4-oxobutanoate

ethyl 4-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-4-oxobutanoate (PubChem CID 46080373) has the molecular formula C26H39N5O3 and a molecular weight of 469.63 g/mol. Its IUPAC name is ethyl 4-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-4-oxobutanoate
PubChem CID46080373
Molecular FormulaC26H39N5O3
Molecular Weight469.63 g/mol
Exact Mass469.31
IUPAC Nameethyl 4-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(Cc1c(C)nn(-c2ccccc2)c1N1CCN(C)CC1)CC(C)C
InChIInChI=1S/C26H39N5O3/c1-6-34-25(33)13-12-24(32)30(18-20(2)3)19-23-21(4)27-31(22-10-8-7-9-11-22)26(23)29-16-14-28(5)15-17-29/h7-11,20H,6,12-19H2,1-5H3
InChIKeyIOEJIARHXIFJEG-UHFFFAOYSA-N
XLogP3.26
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.63
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 4-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-4-oxobutanoate with MolForge

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Related Compounds

N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)heptanamide
CID 46078054
3-fluoro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)benzamide
CID 42877689
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylsulfanylacetamide
CID 46078057
2-chloro-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]-N-propylacetamide
CID 46078862
2-chloro-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methylbutyl)acetamide
CID 46079437
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-N-(3-methylbutyl)-2-phenylacetamide
CID 46079425
N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methylpropyl)-2-phenylmethoxyacetamide
CID 46078984
3-cyclopentyl-N-[[5-(4-ethylpiperazin-1-yl)-1-(3-fluorophenyl)-3-methylpyrazol-4-yl]methyl]-N-(2-methylpropyl)propanamide
CID 46078967
2-bromo-N-(3-methoxypropyl)-N-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl]benzamide
CID 42877724
N-[(2S)-butan-2-yl]-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-methylbutanamide
CID 93009234
N-butan-2-yl-N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]butanamide
CID 46080531
N-[[5-(4-ethylpiperazin-1-yl)-3-methyl-1-phenylpyrazol-4-yl]methyl]-2-methoxy-N-(3-methylbutyl)benzamide
CID 46079423

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-4-oxobutanoate (CID 46080373) is ethyl 4-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(Cc1c(C)nn(-c2ccccc2)c1N1CCN(C)CC1)CC(C)C.
What is the InChIKey of ethyl 4-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-4-oxobutanoate?
The InChIKey is IOEJIARHXIFJEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N5O3/c1-6-34-25(33)13-12-24(32)30(18-20(2)3)19-23-21(4)27-31(22-10-8-7-9-11-22)26(23)29-16-14-28(5)15-17-29/h7-11,20H,6,12-19H2,1-5H3.
What are the key properties of ethyl 4-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-4-oxobutanoate?
ethyl 4-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-4-oxobutanoate has a molecular weight of 469.63 g/mol, XLogP of 3.26, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-methyl-5-(4-methylpiperazin-1-yl)-1-phenylpyrazol-4-yl]methyl-(2-methylpropyl)amino]-4-oxobutanoate is sourced from PubChem (CID 46080373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).