ethyl 2-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]acetate

C13H22N4O3 — CID 59190709

IUPACethyl 2-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(C)(C)C)cc1NC(=O)NC
InChIInChI=1S/C13H22N4O3/c1-6-20-11(18)8-17-10(15-12(19)14-5)7-9(16-17)13(2,3)4/h7H,6,8H2,1-5H3,(H2,14,15,19)
InChIKeyDZDINRZPLCWXAD-UHFFFAOYSA-N
MW282.34 g/mol
LogP1.50
Rot. Bonds4

About ethyl 2-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]acetate

ethyl 2-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]acetate (PubChem CID 59190709) has the molecular formula C13H22N4O3 and a molecular weight of 282.34 g/mol. Its IUPAC name is ethyl 2-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]acetate
PubChem CID59190709
Molecular FormulaC13H22N4O3
Molecular Weight282.34 g/mol
Exact Mass282.17
IUPAC Nameethyl 2-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(C(C)(C)C)cc1NC(=O)NC
InChIInChI=1S/C13H22N4O3/c1-6-20-11(18)8-17-10(15-12(19)14-5)7-9(16-17)13(2,3)4/h7H,6,8H2,1-5H3,(H2,14,15,19)
InChIKeyDZDINRZPLCWXAD-UHFFFAOYSA-N
XLogP1.50
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 2-[(3-tert-butyl-1-phenylpyrazol-5-yl)carbamoylamino]acetate
CID 2103187
1-Butyl-3-(3-tert-butyl-1-methylpyrazol-5-yl)urea
CID 2811754
ethyl 2-(5-amino-3-tert-butyl-1H-pyrazol-1-yl)acetate
CID 59345794
N-(3-tert-butyl-1-methyl-1H-pyrazol-5-yl)acetamide
CID 6489269
2-(5-amino-3-tert-butyl-1H-pyrazol-1-yl)acetic acid hydrochloride
CID 71757082
N-(3-isopropyl-1-methyl-1H-pyrazol-5-yl)-N'-[3-(3-oxopiperazin-1-yl)propyl]urea
CID 118769165
2,2,2-Trifluoroethyl N-(5-tert-butyl-2-methyl-2,3-dihydro-1H-pyrazol-3-ylidene)carbamate
CID 53616786
N-[5-tert-butyl-2-(3-methoxypropyl)pyrazol-3-yl]-2,2,2-trifluoroacetamide
CID 87087492
N-(5-tert-butyl-2-propylpyrazol-3-yl)-2,2,2-trifluoroacetamide;(2,2,2-trifluoroacetyl) 2,2,2-trifluoroacetate
CID 87113855
2-[3-tert-butyl-5-(2,2,2-trifluoroacetamido)-1H-pyrazol-1-yl]acetic acid
CID 165928449
N-(1,3-ditert-butylpyrazol-5-yl)-2-(propylamino)acetamide
CID 4304870
N-(3-(tert-butyl)-1-(2-hydroxyethyl)-1H-pyrazol-5-yl)-2-ethoxyacetamide
CID 49670760

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]acetate (CID 59190709) is ethyl 2-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]acetate is CCOC(=O)Cn1nc(C(C)(C)C)cc1NC(=O)NC.
What is the InChIKey of ethyl 2-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]acetate?
The InChIKey is DZDINRZPLCWXAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3/c1-6-20-11(18)8-17-10(15-12(19)14-5)7-9(16-17)13(2,3)4/h7H,6,8H2,1-5H3,(H2,14,15,19).
What are the key properties of ethyl 2-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]acetate?
ethyl 2-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]acetate has a molecular weight of 282.34 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-tert-butyl-5-(methylcarbamoylamino)pyrazol-1-yl]acetate is sourced from PubChem (CID 59190709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).