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

C27H38ClN5O3 — CID 46280421

IUPACtert-butyl 4-[1-(2-chlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCCN1CCCC1CNC(=O)c1cnn(-c2ccccc2Cl)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H38ClN5O3/c1-5-31-14-8-9-20(31)17-29-25(34)21-18-30-33(23-11-7-6-10-22(23)28)24(21)19-12-15-32(16-13-19)26(35)36-27(2,3)4/h6-7,10-11,18-20H,5,8-9,12-17H2,1-4H3,(H,29,34)
InChIKeyXMDRAXONTYBNFF-UHFFFAOYSA-N
MW516.09 g/mol
LogP4.85
Rot. Bonds6

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

tert-butyl 4-[1-(2-chlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate (PubChem CID 46280421) has the molecular formula C27H38ClN5O3 and a molecular weight of 516.09 g/mol. Its IUPAC name is tert-butyl 4-[1-(2-chlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[1-(2-chlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
PubChem CID46280421
Molecular FormulaC27H38ClN5O3
Molecular Weight516.09 g/mol
Exact Mass515.27
IUPAC Nametert-butyl 4-[1-(2-chlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate
SMILESCCN1CCCC1CNC(=O)c1cnn(-c2ccccc2Cl)c1C1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C27H38ClN5O3/c1-5-31-14-8-9-20(31)17-29-25(34)21-18-30-33(23-11-7-6-10-22(23)28)24(21)19-12-15-32(16-13-19)26(35)36-27(2,3)4/h6-7,10-11,18-20H,5,8-9,12-17H2,1-4H3,(H,29,34)
InChIKeyXMDRAXONTYBNFF-UHFFFAOYSA-N
XLogP4.85
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.09
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-[1-(2-chlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[1-(2-chlorophenyl)-4-(2-methoxyethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281345
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-[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-[1-(3-chloro-2-methylphenyl)-4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]pyrazol-5-yl]piperidine-1-carboxylate
CID 46281528
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-[4-[(4-methoxyphenyl)methylcarbamoyl]-1-phenylpyrazol-5-yl]piperidine-1-carboxylate
CID 122175656
tert-butyl 4-[4-(2-methoxyethylcarbamoyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46280959
tert-butyl 4-[1-(4-chlorophenyl)-4-(pyridin-2-ylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281099
tert-butyl 4-[1-(3-methylphenyl)-4-(2-phenylethylcarbamoyl)pyrazol-5-yl]piperidine-1-carboxylate
CID 46281061

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-(2-chlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[1-(2-chlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate (CID 46280421) is tert-butyl 4-[1-(2-chlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[1-(2-chlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[1-(2-chlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate is CCN1CCCC1CNC(=O)c1cnn(-c2ccccc2Cl)c1C1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[1-(2-chlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
The InChIKey is XMDRAXONTYBNFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClN5O3/c1-5-31-14-8-9-20(31)17-29-25(34)21-18-30-33(23-11-7-6-10-22(23)28)24(21)19-12-15-32(16-13-19)26(35)36-27(2,3)4/h6-7,10-11,18-20H,5,8-9,12-17H2,1-4H3,(H,29,34).
What are the key properties of tert-butyl 4-[1-(2-chlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate?
tert-butyl 4-[1-(2-chlorophenyl)-4-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate has a molecular weight of 516.09 g/mol, XLogP of 4.85, 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-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]pyrazol-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 46280421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).