methyl 4-amino-1-[2-oxo-2-(pentan-2-ylamino)ethyl]pyrazole-3-carboxylate

C12H20N4O3 — CID 107344698

IUPACmethyl 4-amino-1-[2-oxo-2-(pentan-2-ylamino)ethyl]pyrazole-3-carboxylate
SMILESCCCC(C)NC(=O)Cn1cc(N)c(C(=O)OC)n1
InChIInChI=1S/C12H20N4O3/c1-4-5-8(2)14-10(17)7-16-6-9(13)11(15-16)12(18)19-3/h6,8H,4-5,7,13H2,1-3H3,(H,14,17)
InChIKeyKFGOIIXTUBMENI-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.56
Rot. Bonds6

About methyl 4-amino-1-[2-oxo-2-(pentan-2-ylamino)ethyl]pyrazole-3-carboxylate

methyl 4-amino-1-[2-oxo-2-(pentan-2-ylamino)ethyl]pyrazole-3-carboxylate (PubChem CID 107344698) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is methyl 4-amino-1-[2-oxo-2-(pentan-2-ylamino)ethyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-1-[2-oxo-2-(pentan-2-ylamino)ethyl]pyrazole-3-carboxylate
PubChem CID107344698
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Namemethyl 4-amino-1-[2-oxo-2-(pentan-2-ylamino)ethyl]pyrazole-3-carboxylate
SMILESCCCC(C)NC(=O)Cn1cc(N)c(C(=O)OC)n1
InChIInChI=1S/C12H20N4O3/c1-4-5-8(2)14-10(17)7-16-6-9(13)11(15-16)12(18)19-3/h6,8H,4-5,7,13H2,1-3H3,(H,14,17)
InChIKeyKFGOIIXTUBMENI-UHFFFAOYSA-N
XLogP0.56
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-amino-1-[2-(1-methoxypropan-2-ylamino)-2-oxoethyl]pyrazole-3-carboxylate
CID 107344614
methyl 4-amino-1-[3-oxo-3-(propan-2-ylamino)propyl]pyrazole-3-carboxylate
CID 107344412
methyl 4-amino-1-(2-amino-2-oxoethyl)pyrazole-3-carboxylate
CID 107344544
methyl 4-amino-1-[2-(tert-butylamino)-2-oxoethyl]pyrazole-3-carboxylate
CID 107344720
methyl 4-amino-1-hexylpyrazole-3-carboxylate
CID 107344558
ethyl 4-amino-1-[2-(butylamino)-2-oxoethyl]pyrazole-3-carboxylate
CID 107345027
2-[3-(aminomethyl)-1,2,4-triazol-1-yl]-N-pentan-2-ylacetamide
CID 62949978
ethyl 4-amino-1-[2-(cyanomethylamino)-2-oxoethyl]pyrazole-3-carboxylate
CID 107344822
methyl 1-[2-(heptan-2-ylamino)-2-oxoethyl]triazole-4-carboxylate
CID 103720880
methyl 4-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate;hydrochloride
CID 146155798
methyl 4-amino-1-(5-hydroxypentyl)pyrazole-3-carboxylate
CID 107344620
4-amino-1-[2-(butylamino)-2-oxoethyl]pyrazole-3-carboxamide
CID 107345403

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-1-[2-oxo-2-(pentan-2-ylamino)ethyl]pyrazole-3-carboxylate?
The IUPAC name of methyl 4-amino-1-[2-oxo-2-(pentan-2-ylamino)ethyl]pyrazole-3-carboxylate (CID 107344698) is methyl 4-amino-1-[2-oxo-2-(pentan-2-ylamino)ethyl]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-amino-1-[2-oxo-2-(pentan-2-ylamino)ethyl]pyrazole-3-carboxylate?
The canonical SMILES for methyl 4-amino-1-[2-oxo-2-(pentan-2-ylamino)ethyl]pyrazole-3-carboxylate is CCCC(C)NC(=O)Cn1cc(N)c(C(=O)OC)n1.
What is the InChIKey of methyl 4-amino-1-[2-oxo-2-(pentan-2-ylamino)ethyl]pyrazole-3-carboxylate?
The InChIKey is KFGOIIXTUBMENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-4-5-8(2)14-10(17)7-16-6-9(13)11(15-16)12(18)19-3/h6,8H,4-5,7,13H2,1-3H3,(H,14,17).
What are the key properties of methyl 4-amino-1-[2-oxo-2-(pentan-2-ylamino)ethyl]pyrazole-3-carboxylate?
methyl 4-amino-1-[2-oxo-2-(pentan-2-ylamino)ethyl]pyrazole-3-carboxylate has a molecular weight of 268.32 g/mol, XLogP of 0.56, 6 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-oxo-2-(pentan-2-ylamino)ethyl]pyrazole-3-carboxylate is sourced from PubChem (CID 107344698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).