methyl 2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-3-methylbutanoate

C12H20N4O3 — CID 55241329

IUPACmethyl 2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1c(C(N)=O)c(C)nn1C)C(C)C
InChIInChI=1S/C12H20N4O3/c1-6(2)9(12(18)19-5)14-11-8(10(13)17)7(3)15-16(11)4/h6,9,14H,1-5H3,(H2,13,17)
InChIKeyKDMWXJNGKPTDMP-UHFFFAOYSA-N
MW268.32 g/mol
LogP0.44
Rot. Bonds5

About methyl 2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-3-methylbutanoate

methyl 2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-3-methylbutanoate (PubChem CID 55241329) has the molecular formula C12H20N4O3 and a molecular weight of 268.32 g/mol. Its IUPAC name is methyl 2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-3-methylbutanoate
PubChem CID55241329
Molecular FormulaC12H20N4O3
Molecular Weight268.32 g/mol
Exact Mass268.15
IUPAC Namemethyl 2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-3-methylbutanoate
SMILESCOC(=O)C(Nc1c(C(N)=O)c(C)nn1C)C(C)C
InChIInChI=1S/C12H20N4O3/c1-6(2)9(12(18)19-5)14-11-8(10(13)17)7(3)15-16(11)4/h6,9,14H,1-5H3,(H2,13,17)
InChIKeyKDMWXJNGKPTDMP-UHFFFAOYSA-N
XLogP0.44
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-3-methylbutanoate?
The IUPAC name of methyl 2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-3-methylbutanoate (CID 55241329) is methyl 2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-3-methylbutanoate is COC(=O)C(Nc1c(C(N)=O)c(C)nn1C)C(C)C.
What is the InChIKey of methyl 2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-3-methylbutanoate?
The InChIKey is KDMWXJNGKPTDMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O3/c1-6(2)9(12(18)19-5)14-11-8(10(13)17)7(3)15-16(11)4/h6,9,14H,1-5H3,(H2,13,17).
What are the key properties of methyl 2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-3-methylbutanoate?
methyl 2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-3-methylbutanoate has a molecular weight of 268.32 g/mol, XLogP of 0.44, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-carbamoyl-1,3-dimethylpyrazol-5-yl)amino]-3-methylbutanoate is sourced from PubChem (CID 55241329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).