ethyl 5-methyl-1-[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]pyrazole-4-carboxylate

C23H31N5O4 — CID 55650712

IUPACethyl 5-methyl-1-[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)N3CCN(CC(=O)NC(C)C)CC3)cc2)c1C
InChIInChI=1S/C23H31N5O4/c1-5-32-23(31)20-14-24-28(17(20)4)19-8-6-18(7-9-19)22(30)27-12-10-26(11-13-27)15-21(29)25-16(2)3/h6-9,14,16H,5,10-13,15H2,1-4H3,(H,25,29)
InChIKeyVHBLXZAMRNWAER-UHFFFAOYSA-N
MW441.53 g/mol
LogP1.64
Rot. Bonds7

About ethyl 5-methyl-1-[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]pyrazole-4-carboxylate

ethyl 5-methyl-1-[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]pyrazole-4-carboxylate (PubChem CID 55650712) has the molecular formula C23H31N5O4 and a molecular weight of 441.53 g/mol. Its IUPAC name is ethyl 5-methyl-1-[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]pyrazole-4-carboxylate
PubChem CID55650712
Molecular FormulaC23H31N5O4
Molecular Weight441.53 g/mol
Exact Mass441.24
IUPAC Nameethyl 5-methyl-1-[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccc(C(=O)N3CCN(CC(=O)NC(C)C)CC3)cc2)c1C
InChIInChI=1S/C23H31N5O4/c1-5-32-23(31)20-14-24-28(17(20)4)19-8-6-18(7-9-19)22(30)27-12-10-26(11-13-27)15-21(29)25-16(2)3/h6-9,14,16H,5,10-13,15H2,1-4H3,(H,25,29)
InChIKeyVHBLXZAMRNWAER-UHFFFAOYSA-N
XLogP1.64
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.53
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 5-methyl-1-[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]pyrazole-4-carboxylate with MolForge

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Related Compounds

ethyl 5-amino-1-[4-(4-ethylpiperazine-1-carbonyl)phenyl]pyrazole-4-carboxylate
CID 46363328
ethyl 5-methyl-1-[4-(pentan-2-ylcarbamoyl)phenyl]pyrazole-4-carboxylate
CID 46403241
ethyl 5-methyl-1-[4-[(2-methyl-3-pyrrolidin-1-ylpropyl)carbamoyl]phenyl]pyrazole-4-carboxylate
CID 55833238
ethyl 1-[4-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 71684785
ethyl 5-methyl-1-[4-(2-phenylpyrrolidine-1-carbonyl)phenyl]pyrazole-4-carboxylate
CID 43065113
ethyl 1-(4-hydroxyphenyl)-5-methylpyrazole-4-carboxylate
CID 86692424
2-[4-(4-methylsulfanylbenzoyl)piperazin-1-yl]-N-propan-2-ylacetamide
CID 18156848
ethyl 1-[4-(4-cyclopentylpiperazine-1-carbonyl)phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 55651027
ethyl 1-[4-[(2-hydroxy-4-methylpentyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 71849193
ethyl 5-amino-1-[4-(1,4-dioxa-8-azaspiro[4.5]decane-8-carbonyl)phenyl]pyrazole-4-carboxylate
CID 22585703
ethyl 1-[4-(2-hydroxyethylcarbamoyl)phenyl]-5-methylpyrazole-4-carboxylate
CID 78867948
5-methyl-1-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazole-4-carboxylic acid
CID 131963294

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-1-[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]pyrazole-4-carboxylate (CID 55650712) is ethyl 5-methyl-1-[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccc(C(=O)N3CCN(CC(=O)NC(C)C)CC3)cc2)c1C.
What is the InChIKey of ethyl 5-methyl-1-[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]pyrazole-4-carboxylate?
The InChIKey is VHBLXZAMRNWAER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O4/c1-5-32-23(31)20-14-24-28(17(20)4)19-8-6-18(7-9-19)22(30)27-12-10-26(11-13-27)15-21(29)25-16(2)3/h6-9,14,16H,5,10-13,15H2,1-4H3,(H,25,29).
What are the key properties of ethyl 5-methyl-1-[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]pyrazole-4-carboxylate?
ethyl 5-methyl-1-[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]pyrazole-4-carboxylate has a molecular weight of 441.53 g/mol, XLogP of 1.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-[4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperazine-1-carbonyl]phenyl]pyrazole-4-carboxylate is sourced from PubChem (CID 55650712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).