ethyl 4-[4-[2-cyano-4-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]piperazin-1-yl]butanoate

C28H31FN6O3 — CID 21018347

IUPACethyl 4-[4-[2-cyano-4-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]piperazin-1-yl]butanoate
SMILESCCOC(=O)CCCN1CCN(c2ccc(NC(=O)c3cnn(-c4ccc(F)cc4)c3C)cc2C#N)CC1
InChIInChI=1S/C28H31FN6O3/c1-3-38-27(36)5-4-12-33-13-15-34(16-14-33)26-11-8-23(17-21(26)18-30)32-28(37)25-19-31-35(20(25)2)24-9-6-22(29)7-10-24/h6-11,17,19H,3-5,12-16H2,1-2H3,(H,32,37)
InChIKeyORFWXEHNJXAFHE-UHFFFAOYSA-N
MW518.59 g/mol
LogP3.91
Rot. Bonds9

About ethyl 4-[4-[2-cyano-4-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]piperazin-1-yl]butanoate

ethyl 4-[4-[2-cyano-4-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]piperazin-1-yl]butanoate (PubChem CID 21018347) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is ethyl 4-[4-[2-cyano-4-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]piperazin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[2-cyano-4-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]piperazin-1-yl]butanoate
PubChem CID21018347
Molecular FormulaC28H31FN6O3
Molecular Weight518.59 g/mol
Exact Mass518.24
IUPAC Nameethyl 4-[4-[2-cyano-4-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]piperazin-1-yl]butanoate
SMILESCCOC(=O)CCCN1CCN(c2ccc(NC(=O)c3cnn(-c4ccc(F)cc4)c3C)cc2C#N)CC1
InChIInChI=1S/C28H31FN6O3/c1-3-38-27(36)5-4-12-33-13-15-34(16-14-33)26-11-8-23(17-21(26)18-30)32-28(37)25-19-31-35(20(25)2)24-9-6-22(29)7-10-24/h6-11,17,19H,3-5,12-16H2,1-2H3,(H,32,37)
InChIKeyORFWXEHNJXAFHE-UHFFFAOYSA-N
XLogP3.91
TPSA103.49 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze ethyl 4-[4-[2-cyano-4-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]piperazin-1-yl]butanoate with MolForge

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Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-N-[3-cyano-4-[4-(3-pyridin-3-ylpropyl)piperazin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide
CID 22227979
N-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carboxamide
CID 22228001
N-[3-cyano-4-[4-(2-hydroxyethyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)-3,5-dimethylpyrazole-4-carboxamide
CID 22228069
4-[4-[[1-(4-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]-2-cyanophenyl]piperazine-1-carboxylic acid
CID 139946029
N-[3-cyano-4-(2-morpholin-4-ylethylsulfanyl)phenyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 22228047
1-(4-chlorophenyl)-N-[3-cyano-4-(4-hydroxypiperidin-1-yl)phenyl]-5-methylpyrazole-4-carboxamide;hydrate
CID 22228136
N-[3-cyano-4-[2-(dimethylamino)ethoxy]phenyl]-1-(4-fluorophenyl)-5-methylpyrazole-4-carboxamide
CID 21018359
1-(4-chlorophenyl)-N-[3-cyano-4-[4-[2-methoxyethyl(methyl)amino]piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide
CID 22228083
N-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanophenyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide
CID 22227914
N-[3-cyano-4-[4-(oxan-4-yl)piperazin-1-yl]phenyl]-1-(3,4-difluorophenyl)-5-methylpyrazole-4-carboxamide
CID 22227981
N-[4-[4-[bis(2-methoxyethyl)amino]piperidin-1-yl]-3-cyanophenyl]-1-(4-chlorophenyl)-5-methylpyrazole-4-carboxamide;hydrate
CID 22227913
1-(4-chlorophenyl)-N-[3-cyano-4-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]phenyl]-5-methylpyrazole-4-carboxamide;hydrate
CID 139946010

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-cyano-4-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]piperazin-1-yl]butanoate?
The IUPAC name of ethyl 4-[4-[2-cyano-4-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]piperazin-1-yl]butanoate (CID 21018347) is ethyl 4-[4-[2-cyano-4-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]piperazin-1-yl]butanoate.
What is the SMILES notation for ethyl 4-[4-[2-cyano-4-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]piperazin-1-yl]butanoate?
The canonical SMILES for ethyl 4-[4-[2-cyano-4-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]piperazin-1-yl]butanoate is CCOC(=O)CCCN1CCN(c2ccc(NC(=O)c3cnn(-c4ccc(F)cc4)c3C)cc2C#N)CC1.
What is the InChIKey of ethyl 4-[4-[2-cyano-4-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]piperazin-1-yl]butanoate?
The InChIKey is ORFWXEHNJXAFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-3-38-27(36)5-4-12-33-13-15-34(16-14-33)26-11-8-23(17-21(26)18-30)32-28(37)25-19-31-35(20(25)2)24-9-6-22(29)7-10-24/h6-11,17,19H,3-5,12-16H2,1-2H3,(H,32,37).
What are the key properties of ethyl 4-[4-[2-cyano-4-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]piperazin-1-yl]butanoate?
ethyl 4-[4-[2-cyano-4-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]piperazin-1-yl]butanoate has a molecular weight of 518.59 g/mol, XLogP of 3.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-cyano-4-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]phenyl]piperazin-1-yl]butanoate is sourced from PubChem (CID 21018347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).