tert-butyl 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylcarbamoyl]piperidine-1-carboxylate

C21H28ClN5O3 — CID 118032657

IUPACtert-butyl 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylcarbamoyl]piperidine-1-carboxylate
SMILESCCN(C(=O)C1CCCCN1C(=O)OC(C)(C)C)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C21H28ClN5O3/c1-5-25(17-14-27(24-18(17)22)15-9-8-11-23-13-15)19(28)16-10-6-7-12-26(16)20(29)30-21(2,3)4/h8-9,11,13-14,16H,5-7,10,12H2,1-4H3
InChIKeyBHYYIYCFCGTAGB-UHFFFAOYSA-N
MW433.94 g/mol
LogP4.06
Rot. Bonds4

About tert-butyl 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylcarbamoyl]piperidine-1-carboxylate

tert-butyl 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylcarbamoyl]piperidine-1-carboxylate (PubChem CID 118032657) has the molecular formula C21H28ClN5O3 and a molecular weight of 433.94 g/mol. Its IUPAC name is tert-butyl 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylcarbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylcarbamoyl]piperidine-1-carboxylate
PubChem CID118032657
Molecular FormulaC21H28ClN5O3
Molecular Weight433.94 g/mol
Exact Mass433.19
IUPAC Nametert-butyl 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylcarbamoyl]piperidine-1-carboxylate
SMILESCCN(C(=O)C1CCCCN1C(=O)OC(C)(C)C)c1cn(-c2cccnc2)nc1Cl
InChIInChI=1S/C21H28ClN5O3/c1-5-25(17-14-27(24-18(17)22)15-9-8-11-23-13-15)19(28)16-10-6-7-12-26(16)20(29)30-21(2,3)4/h8-9,11,13-14,16H,5-7,10,12H2,1-4H3
InChIKeyBHYYIYCFCGTAGB-UHFFFAOYSA-N
XLogP4.06
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.94
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylcarbamoyl]piperidine-1-carboxylic acid
CID 118023582
3-acetamido-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylcyclopentane-1-carboxamide
CID 123731564
2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl acetate
CID 86700580
N'-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-N'-ethyl-N-methylbutanediamide
CID 118022786
tert-butyl N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(trideuteriomethyl)carbamate
CID 90359856
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(2-oxopyrrolidin-1-yl)propanamide
CID 118023676
tert-butyl 2-[(3,4-dichlorophenyl)methyl-ethylcarbamoyl]piperidine-1-carboxylate
CID 71635198
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-3-(1-methyl-2-oxoazetidin-3-yl)propanamide
CID 118023439
4-(azepan-1-yl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-(cyclopropylmethyl)-4-oxobutanamide
CID 118023702
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethyl-7,7,7-trifluoro-3-oxoheptanamide
CID 118023098
N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-2-[3-(2-cyanoethyl)-2-oxopyrrolidin-1-yl]-N-ethylacetamide
CID 118032698
2-(4-chlorophenyl)-N-(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-N-ethylpropanamide
CID 69260729

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylcarbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylcarbamoyl]piperidine-1-carboxylate (CID 118032657) is tert-butyl 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylcarbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylcarbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylcarbamoyl]piperidine-1-carboxylate is CCN(C(=O)C1CCCCN1C(=O)OC(C)(C)C)c1cn(-c2cccnc2)nc1Cl.
What is the InChIKey of tert-butyl 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylcarbamoyl]piperidine-1-carboxylate?
The InChIKey is BHYYIYCFCGTAGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClN5O3/c1-5-25(17-14-27(24-18(17)22)15-9-8-11-23-13-15)19(28)16-10-6-7-12-26(16)20(29)30-21(2,3)4/h8-9,11,13-14,16H,5-7,10,12H2,1-4H3.
What are the key properties of tert-butyl 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylcarbamoyl]piperidine-1-carboxylate?
tert-butyl 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylcarbamoyl]piperidine-1-carboxylate has a molecular weight of 433.94 g/mol, XLogP of 4.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-chloro-1-pyridin-3-ylpyrazol-4-yl)-ethylcarbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 118032657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).