ethyl 4-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate

C22H31N5O3 — CID 27994543

IUPACethyl 4-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)CC1
InChIInChI=1S/C22H31N5O3/c1-5-30-21(29)26-13-11-25(12-14-26)16-20(28)23-19-15-18(22(2,3)4)24-27(19)17-9-7-6-8-10-17/h6-10,15H,5,11-14,16H2,1-4H3,(H,23,28)
InChIKeyXSRGEDSGYUUMDY-UHFFFAOYSA-N
MW413.52 g/mol
LogP2.88
Rot. Bonds5

About ethyl 4-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate

ethyl 4-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 27994543) has the molecular formula C22H31N5O3 and a molecular weight of 413.52 g/mol. Its IUPAC name is ethyl 4-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
PubChem CID27994543
Molecular FormulaC22H31N5O3
Molecular Weight413.52 g/mol
Exact Mass413.24
IUPAC Nameethyl 4-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)CC1
InChIInChI=1S/C22H31N5O3/c1-5-30-21(29)26-13-11-25(12-14-26)16-20(28)23-19-15-18(22(2,3)4)24-27(19)17-9-7-6-8-10-17/h6-10,15H,5,11-14,16H2,1-4H3,(H,23,28)
InChIKeyXSRGEDSGYUUMDY-UHFFFAOYSA-N
XLogP2.88
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-[4-[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl]piperazin-1-yl]acetamide
CID 30666033
ethyl 1-[4-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-4-oxobutanoyl]piperidine-4-carboxylate
CID 3330447
2-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-N-(3-tert-butyl-1-phenylpyrazol-5-yl)acetamide
CID 124742746
3-amino-N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]propanamide
CID 119293994
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-phenylsulfanylacetamide
CID 4259022
ethyl 4-[2-[(2,5-dimethylpyrazol-3-yl)amino]-2-oxoethyl]piperazine-1-carboxylate
CID 36800258
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-phenoxyacetate
CID 7696915
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 3-methylbenzoate
CID 7793614
N-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-2-methoxyacetamide
CID 42732681
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2-cyclopentylacetate
CID 7722369
[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl] 2,5-dimethylthiophene-3-carboxylate
CID 7648444
N-(3-tert-butyl-1-phenylpyrazol-5-yl)-2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetamide
CID 38852167

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate (CID 27994543) is ethyl 4-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(=O)Nc2cc(C(C)(C)C)nn2-c2ccccc2)CC1.
What is the InChIKey of ethyl 4-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is XSRGEDSGYUUMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O3/c1-5-30-21(29)26-13-11-25(12-14-26)16-20(28)23-19-15-18(22(2,3)4)24-27(19)17-9-7-6-8-10-17/h6-10,15H,5,11-14,16H2,1-4H3,(H,23,28).
What are the key properties of ethyl 4-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate?
ethyl 4-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 413.52 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(3-tert-butyl-1-phenylpyrazol-5-yl)amino]-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 27994543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).