tert-butyl 4-[1-(2-chlorophenyl)-4-(2-methoxyethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate

C23H31ClN4O4 — CID 46281345

IUPACtert-butyl 4-[1-(2-chlorophenyl)-4-(2-methoxyethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCOCCNC(=O)c1cnn(-c2ccccc2Cl)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H31ClN4O4/c1-23(2,3)32-22(30)27-12-9-16(10-13-27)20-17(21(29)25-11-14-31-4)15-26-28(20)19-8-6-5-7-18(19)24/h5-8,15-16H,9-14H2,1-4H3,(H,25,29)
InChIKeyUOTNGJJREAMPIX-UHFFFAOYSA-N
MW462.98 g/mol
LogP4.02
Rot. Bonds6

About tert-butyl 4-[1-(2-chlorophenyl)-4-(2-methoxyethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate

tert-butyl 4-[1-(2-chlorophenyl)-4-(2-methoxyethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46281345) has the molecular formula C23H31ClN4O4 and a molecular weight of 462.98 g/mol. Its IUPAC name is tert-butyl 4-[1-(2-chlorophenyl)-4-(2-methoxyethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2-chlorophenyl)-4-(2-methoxyethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46281345
Molecular FormulaC23H31ClN4O4
Molecular Weight462.98 g/mol
Exact Mass462.20
IUPAC Nametert-butyl 4-[1-(2-chlorophenyl)-4-(2-methoxyethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
SMILESCOCCNC(=O)c1cnn(-c2ccccc2Cl)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C23H31ClN4O4/c1-23(2,3)32-22(30)27-12-9-16(10-13-27)20-17(21(29)25-11-14-31-4)15-26-28(20)19-8-6-5-7-18(19)24/h5-8,15-16H,9-14H2,1-4H3,(H,25,29)
InChIKeyUOTNGJJREAMPIX-UHFFFAOYSA-N
XLogP4.02
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[1-(2-chlorophenyl)-4-[2-(4-phenylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280439
tert-butyl 4-[1-(2-chlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280421
tert-butyl 4-[4-(2-methoxyethylcarbamoyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280959
tert-butyl 4-[1-(2-chlorophenyl)-4-[[1-[2-(4-methoxyphenyl)ethyl]piperidin-4-yl]methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46280427
tert-butyl 4-[1-(3-chlorophenyl)-4-(2-pyrrolidin-1-ylethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280505
tert-butyl 4-[1-(3-chlorophenyl)-4-(2-piperidin-1-ylethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280506
tert-butyl 4-[1-(3-chloro-2-methylphenyl)-4-[(3-chlorophenyl)carbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281514
tert-butyl 4-[4-[(3-chloro-4-methoxyphenyl)carbamoyl]-1-(3-chloro-2-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46350654
tert-butyl 4-[1-(3-methylphenyl)-4-(2-phenylethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281061
tert-butyl 4-[4-[(4-methoxyphenyl)methylcarbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate
CID 122175656
tert-butyl 4-[1-(3-chloro-2-methylphenyl)-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281528
tert-butyl 4-[1-(4-methoxyphenyl)-4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281244

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2-chlorophenyl)-4-(2-methoxyethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2-chlorophenyl)-4-(2-methoxyethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate (CID 46281345) is tert-butyl 4-[1-(2-chlorophenyl)-4-(2-methoxyethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2-chlorophenyl)-4-(2-methoxyethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2-chlorophenyl)-4-(2-methoxyethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate is COCCNC(=O)c1cnn(-c2ccccc2Cl)c1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-(2-chlorophenyl)-4-(2-methoxyethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is UOTNGJJREAMPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN4O4/c1-23(2,3)32-22(30)27-12-9-16(10-13-27)20-17(21(29)25-11-14-31-4)15-26-28(20)19-8-6-5-7-18(19)24/h5-8,15-16H,9-14H2,1-4H3,(H,25,29).
What are the key properties of tert-butyl 4-[1-(2-chlorophenyl)-4-(2-methoxyethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(2-chlorophenyl)-4-(2-methoxyethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 462.98 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[1-(2-chlorophenyl)-4-(2-methoxyethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46281345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).