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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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).