ethyl 4-amino-3-(4-chlorophenyl)-1-[4-(4-methylpiperazin-1-yl)butyl]pyrazole-5-carboxylate

C21H30ClN5O2 — CID 132501111

IUPACethyl 4-amino-3-(4-chlorophenyl)-1-[4-(4-methylpiperazin-1-yl)butyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(N)c(-c2ccc(Cl)cc2)nn1CCCCN1CCN(C)CC1
InChIInChI=1S/C21H30ClN5O2/c1-3-29-21(28)20-18(23)19(16-6-8-17(22)9-7-16)24-27(20)11-5-4-10-26-14-12-25(2)13-15-26/h6-9H,3-5,10-15,23H2,1-2H3
InChIKeyHPAWNKAYTPZNSD-UHFFFAOYSA-N
MW419.96 g/mol
LogP2.99
Rot. Bonds8

About ethyl 4-amino-3-(4-chlorophenyl)-1-[4-(4-methylpiperazin-1-yl)butyl]pyrazole-5-carboxylate

ethyl 4-amino-3-(4-chlorophenyl)-1-[4-(4-methylpiperazin-1-yl)butyl]pyrazole-5-carboxylate (PubChem CID 132501111) has the molecular formula C21H30ClN5O2 and a molecular weight of 419.96 g/mol. Its IUPAC name is ethyl 4-amino-3-(4-chlorophenyl)-1-[4-(4-methylpiperazin-1-yl)butyl]pyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-3-(4-chlorophenyl)-1-[4-(4-methylpiperazin-1-yl)butyl]pyrazole-5-carboxylate
PubChem CID132501111
Molecular FormulaC21H30ClN5O2
Molecular Weight419.96 g/mol
Exact Mass419.21
IUPAC Nameethyl 4-amino-3-(4-chlorophenyl)-1-[4-(4-methylpiperazin-1-yl)butyl]pyrazole-5-carboxylate
SMILESCCOC(=O)c1c(N)c(-c2ccc(Cl)cc2)nn1CCCCN1CCN(C)CC1
InChIInChI=1S/C21H30ClN5O2/c1-3-29-21(28)20-18(23)19(16-6-8-17(22)9-7-16)24-27(20)11-5-4-10-26-14-12-25(2)13-15-26/h6-9H,3-5,10-15,23H2,1-2H3
InChIKeyHPAWNKAYTPZNSD-UHFFFAOYSA-N
XLogP2.99
TPSA76.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.96
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-chlorophenyl)-1,4-dimethylpyrazole-5-carboxylate
CID 69282792
2-[5-(4-chlorophenyl)tetrazol-2-yl]-N-[3-(4-methylpiperazin-1-yl)propyl]acetamide
CID 78834489
ethyl 4-[3,6-dichloro-5-(4-chlorophenyl)pyrazin-2-yl]benzoate
CID 131866480
ethyl 1-butyl-4-nitroso-3-[4-(trifluoromethyl)phenyl]pyrazole-5-carboxylate
CID 44517039
1-[4-(4-chlorophenyl)sulfanylbutyl]-4-methylpiperazine
CID 2299558
(4-chlorophenyl)-[3-methyl-2-[3-(4-methylpiperazin-1-yl)propylsulfanyl]imidazol-4-yl]methanone
CID 11682626
ethyl 5,6-bis(4-chlorophenyl)-3-(morpholin-4-ylmethyl)pyrazine-2-carboxylate
CID 69142821
1-[4-[5-[4-amino-3-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]pentyl]piperazin-1-yl]propan-1-one
CID 167297547
ethyl 4-(4-chlorophenyl)-6-[(4-methylpiperazin-1-yl)methyl]-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 2973255
ethyl 5-(4-chlorophenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]-1H-pyrrole-3-carboxylate
CID 10249042
diethyl 2-(4-chlorophenyl)-4,6-dimethylpyridine-3,5-dicarboxylate
CID 122366670
ethyl 2-bromo-4-(4-chlorophenyl)-1,3-thiazole-5-carboxylate
CID 39732279

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(4-chlorophenyl)-1-[4-(4-methylpiperazin-1-yl)butyl]pyrazole-5-carboxylate?
The IUPAC name of ethyl 4-amino-3-(4-chlorophenyl)-1-[4-(4-methylpiperazin-1-yl)butyl]pyrazole-5-carboxylate (CID 132501111) is ethyl 4-amino-3-(4-chlorophenyl)-1-[4-(4-methylpiperazin-1-yl)butyl]pyrazole-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-3-(4-chlorophenyl)-1-[4-(4-methylpiperazin-1-yl)butyl]pyrazole-5-carboxylate?
The canonical SMILES for ethyl 4-amino-3-(4-chlorophenyl)-1-[4-(4-methylpiperazin-1-yl)butyl]pyrazole-5-carboxylate is CCOC(=O)c1c(N)c(-c2ccc(Cl)cc2)nn1CCCCN1CCN(C)CC1.
What is the InChIKey of ethyl 4-amino-3-(4-chlorophenyl)-1-[4-(4-methylpiperazin-1-yl)butyl]pyrazole-5-carboxylate?
The InChIKey is HPAWNKAYTPZNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN5O2/c1-3-29-21(28)20-18(23)19(16-6-8-17(22)9-7-16)24-27(20)11-5-4-10-26-14-12-25(2)13-15-26/h6-9H,3-5,10-15,23H2,1-2H3.
What are the key properties of ethyl 4-amino-3-(4-chlorophenyl)-1-[4-(4-methylpiperazin-1-yl)butyl]pyrazole-5-carboxylate?
ethyl 4-amino-3-(4-chlorophenyl)-1-[4-(4-methylpiperazin-1-yl)butyl]pyrazole-5-carboxylate has a molecular weight of 419.96 g/mol, XLogP of 2.99, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(4-chlorophenyl)-1-[4-(4-methylpiperazin-1-yl)butyl]pyrazole-5-carboxylate is sourced from PubChem (CID 132501111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).