ethyl 1-[3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carbonyl]piperidine-4-carboxylate

C23H29Cl2N3O3 — CID 2813429

IUPACethyl 1-[3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(C(C)(C)C)nn2Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C23H29Cl2N3O3/c1-5-31-22(30)15-8-10-27(11-9-15)21(29)19-13-20(23(2,3)4)26-28(19)14-16-6-7-17(24)12-18(16)25/h6-7,12-13,15H,5,8-11,14H2,1-4H3
InChIKeyFJWFZVMPXKCFAI-UHFFFAOYSA-N
MW466.41 g/mol
LogP4.95
Rot. Bonds5

About ethyl 1-[3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carbonyl]piperidine-4-carboxylate

ethyl 1-[3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carbonyl]piperidine-4-carboxylate (PubChem CID 2813429) has the molecular formula C23H29Cl2N3O3 and a molecular weight of 466.41 g/mol. Its IUPAC name is ethyl 1-[3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carbonyl]piperidine-4-carboxylate
PubChem CID2813429
Molecular FormulaC23H29Cl2N3O3
Molecular Weight466.41 g/mol
Exact Mass465.16
IUPAC Nameethyl 1-[3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc(C(C)(C)C)nn2Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C23H29Cl2N3O3/c1-5-31-22(30)15-8-10-27(11-9-15)21(29)19-13-20(23(2,3)4)26-28(19)14-16-6-7-17(24)12-18(16)25/h6-7,12-13,15H,5,8-11,14H2,1-4H3
InChIKeyFJWFZVMPXKCFAI-UHFFFAOYSA-N
XLogP4.95
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.41
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carbonyl]piperidine-4-carboxylate (CID 2813429) is ethyl 1-[3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc(C(C)(C)C)nn2Cc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of ethyl 1-[3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carbonyl]piperidine-4-carboxylate?
The InChIKey is FJWFZVMPXKCFAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29Cl2N3O3/c1-5-31-22(30)15-8-10-27(11-9-15)21(29)19-13-20(23(2,3)4)26-28(19)14-16-6-7-17(24)12-18(16)25/h6-7,12-13,15H,5,8-11,14H2,1-4H3.
What are the key properties of ethyl 1-[3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carbonyl]piperidine-4-carboxylate?
ethyl 1-[3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carbonyl]piperidine-4-carboxylate has a molecular weight of 466.41 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-tert-butyl-1-[(2,4-dichlorophenyl)methyl]pyrazole-5-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 2813429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).