methyl 4-amino-1-[2-(tert-butylamino)-2-oxoethyl]pyrazole-3-carboxylate

C11H18N4O3 — CID 107344720

IUPACmethyl 4-amino-1-[2-(tert-butylamino)-2-oxoethyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CC(=O)NC(C)(C)C)cc1N
InChIInChI=1S/C11H18N4O3/c1-11(2,3)13-8(16)6-15-5-7(12)9(14-15)10(17)18-4/h5H,6,12H2,1-4H3,(H,13,16)
InChIKeyWRROKMPJSHJJCT-UHFFFAOYSA-N
MW254.29 g/mol
LogP0.17
Rot. Bonds3

About methyl 4-amino-1-[2-(tert-butylamino)-2-oxoethyl]pyrazole-3-carboxylate

methyl 4-amino-1-[2-(tert-butylamino)-2-oxoethyl]pyrazole-3-carboxylate (PubChem CID 107344720) has the molecular formula C11H18N4O3 and a molecular weight of 254.29 g/mol. Its IUPAC name is methyl 4-amino-1-[2-(tert-butylamino)-2-oxoethyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-[2-(tert-butylamino)-2-oxoethyl]pyrazole-3-carboxylate
PubChem CID107344720
Molecular FormulaC11H18N4O3
Molecular Weight254.29 g/mol
Exact Mass254.14
IUPAC Namemethyl 4-amino-1-[2-(tert-butylamino)-2-oxoethyl]pyrazole-3-carboxylate
SMILESCOC(=O)c1nn(CC(=O)NC(C)(C)C)cc1N
InChIInChI=1S/C11H18N4O3/c1-11(2,3)13-8(16)6-15-5-7(12)9(14-15)10(17)18-4/h5H,6,12H2,1-4H3,(H,13,16)
InChIKeyWRROKMPJSHJJCT-UHFFFAOYSA-N
XLogP0.17
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.29
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-amino-1-(2-amino-2-oxoethyl)pyrazole-3-carboxylate
CID 107344544
methyl 4-amino-1-[2-oxo-2-(pentan-2-ylamino)ethyl]pyrazole-3-carboxylate
CID 107344698
methyl 4-amino-1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]pyrazole-3-carboxylate
CID 107344614
methyl 4-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate;hydrochloride
CID 146155798
methyl 4-amino-1-hexylpyrazole-3-carboxylate
CID 107344558
methyl 4-amino-1-(5-hydroxypentyl)pyrazole-3-carboxylate
CID 107344620
methyl 4-amino-1-tert-butylpyrazole-3-carboxylate
CID 122445443
ethyl 4-amino-1-[2-(cyanomethylamino)-2-oxoethyl]pyrazole-3-carboxylate
CID 107344822
methyl 4-amino-1-[3-oxo-3-(propan-2-ylamino)propyl]pyrazole-3-carboxylate
CID 107344412
4-amino-N-[2-(tert-butylamino)-2-oxoethyl]-1-ethyl-N-methylpyrazole-3-carboxamide
CID 65357964
methyl 5-amino-1-[3-(tert-butylamino)-3-oxopropyl]imidazole-4-carboxylate
CID 103546039
methyl 4-amino-1-(cyclopropylmethoxymethyl)pyrazole-3-carboxylate
CID 107344491

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-[2-(tert-butylamino)-2-oxoethyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 4-amino-1-[2-(tert-butylamino)-2-oxoethyl]pyrazole-3-carboxylate (CID 107344720) is methyl 4-amino-1-[2-(tert-butylamino)-2-oxoethyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-amino-1-[2-(tert-butylamino)-2-oxoethyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-amino-1-[2-(tert-butylamino)-2-oxoethyl]pyrazole-3-carboxylate is COC(=O)c1nn(CC(=O)NC(C)(C)C)cc1N.
What is the InChIKey of methyl 4-amino-1-[2-(tert-butylamino)-2-oxoethyl]pyrazole-3-carboxylate?
The InChIKey is WRROKMPJSHJJCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O3/c1-11(2,3)13-8(16)6-15-5-7(12)9(14-15)10(17)18-4/h5H,6,12H2,1-4H3,(H,13,16).
What are the key properties of methyl 4-amino-1-[2-(tert-butylamino)-2-oxoethyl]pyrazole-3-carboxylate?
methyl 4-amino-1-[2-(tert-butylamino)-2-oxoethyl]pyrazole-3-carboxylate has a molecular weight of 254.29 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-1-[2-(tert-butylamino)-2-oxoethyl]pyrazole-3-carboxylate is sourced from PubChem (CID 107344720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).