ethyl 1-[1-(4-chlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylate

C23H30ClN3O3 — CID 42820422

IUPACethyl 1-[1-(4-chlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2c(CC(C)C)nn(-c3ccc(Cl)cc3)c2C)C1
InChIInChI=1S/C23H30ClN3O3/c1-5-30-23(29)17-7-6-12-26(14-17)22(28)21-16(4)27(25-20(21)13-15(2)3)19-10-8-18(24)9-11-19/h8-11,15,17H,5-7,12-14H2,1-4H3
InChIKeyDCSNIXXLQMRTKC-UHFFFAOYSA-N
MW431.96 g/mol
LogP4.45
Rot. Bonds6

About ethyl 1-[1-(4-chlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylate

ethyl 1-[1-(4-chlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylate (PubChem CID 42820422) has the molecular formula C23H30ClN3O3 and a molecular weight of 431.96 g/mol. Its IUPAC name is ethyl 1-[1-(4-chlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(4-chlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylate
PubChem CID42820422
Molecular FormulaC23H30ClN3O3
Molecular Weight431.96 g/mol
Exact Mass431.20
IUPAC Nameethyl 1-[1-(4-chlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(C(=O)c2c(CC(C)C)nn(-c3ccc(Cl)cc3)c2C)C1
InChIInChI=1S/C23H30ClN3O3/c1-5-30-23(29)17-7-6-12-26(14-17)22(28)21-16(4)27(25-20(21)13-15(2)3)19-10-8-18(24)9-11-19/h8-11,15,17H,5-7,12-14H2,1-4H3
InChIKeyDCSNIXXLQMRTKC-UHFFFAOYSA-N
XLogP4.45
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.96
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 46612215
ethyl 1-[1-(4-chlorophenyl)-3-phenylpyrazole-5-carbonyl]piperidine-3-carboxylate
CID 42754580
ethyl 1-[2-(4-chlorophenyl)-3,5-dioxo-4-(1-phenylethyl)-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46004265
ethyl (3S)-1-(4-chloropyridine-3-carbonyl)piperidine-3-carboxylate
CID 103873858
ethyl (3S)-1-[2-(4-chlorophenyl)-4-[(4-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 93158941
ethyl (3R)-1-[3-methyl-1-(4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carbonyl]piperidine-3-carboxylate
CID 92706233
ethyl (3R)-1-(pyridine-4-carbonyl)piperidine-3-carboxylate
CID 81344217
ethyl (3S)-1-(2,6-dimethylbenzoyl)piperidine-3-carboxylate
CID 103783546
ethyl (3R)-1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 81338794
ethyl (3S)-1-(1,3,5-trimethylpyrazole-4-carbonyl)piperidine-3-carboxylate
CID 81338391
ethyl (3R)-1-(4-propan-2-ylbenzoyl)piperidine-3-carboxylate
CID 2385973
ethyl 1-[2-(4-chlorophenyl)-4-[(2-fluorophenyl)methyl]-3,5-dioxo-1,2,4-triazine-6-carbonyl]piperidine-3-carboxylate
CID 46004163

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(4-chlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-(4-chlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylate (CID 42820422) is ethyl 1-[1-(4-chlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(4-chlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(4-chlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(C(=O)c2c(CC(C)C)nn(-c3ccc(Cl)cc3)c2C)C1.
What is the InChIKey of ethyl 1-[1-(4-chlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylate?
The InChIKey is DCSNIXXLQMRTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30ClN3O3/c1-5-30-23(29)17-7-6-12-26(14-17)22(28)21-16(4)27(25-20(21)13-15(2)3)19-10-8-18(24)9-11-19/h8-11,15,17H,5-7,12-14H2,1-4H3.
What are the key properties of ethyl 1-[1-(4-chlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylate?
ethyl 1-[1-(4-chlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylate has a molecular weight of 431.96 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(4-chlorophenyl)-5-methyl-3-(2-methylpropyl)pyrazole-4-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 42820422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).