methyl 2-[[3-(aminomethyl)-1-methylpyrazole-5-carbonyl]amino]-2-(4-propan-2-ylphenyl)acetate

C18H24N4O3 — CID 167878311

IUPACmethyl 2-[[3-(aminomethyl)-1-methylpyrazole-5-carbonyl]amino]-2-(4-propan-2-ylphenyl)acetate
SMILESCOC(=O)C(NC(=O)c1cc(CN)nn1C)c1ccc(C(C)C)cc1
InChIInChI=1S/C18H24N4O3/c1-11(2)12-5-7-13(8-6-12)16(18(24)25-4)20-17(23)15-9-14(10-19)21-22(15)3/h5-9,11,16H,10,19H2,1-4H3,(H,20,23)
InChIKeyREAMFNBRGALKGA-UHFFFAOYSA-N
MW344.42 g/mol
LogP1.65
Rot. Bonds6

About methyl 2-[[3-(aminomethyl)-1-methylpyrazole-5-carbonyl]amino]-2-(4-propan-2-ylphenyl)acetate

methyl 2-[[3-(aminomethyl)-1-methylpyrazole-5-carbonyl]amino]-2-(4-propan-2-ylphenyl)acetate (PubChem CID 167878311) has the molecular formula C18H24N4O3 and a molecular weight of 344.42 g/mol. Its IUPAC name is methyl 2-[[3-(aminomethyl)-1-methylpyrazole-5-carbonyl]amino]-2-(4-propan-2-ylphenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[[3-(aminomethyl)-1-methylpyrazole-5-carbonyl]amino]-2-(4-propan-2-ylphenyl)acetate
PubChem CID167878311
Molecular FormulaC18H24N4O3
Molecular Weight344.42 g/mol
Exact Mass344.18
IUPAC Namemethyl 2-[[3-(aminomethyl)-1-methylpyrazole-5-carbonyl]amino]-2-(4-propan-2-ylphenyl)acetate
SMILESCOC(=O)C(NC(=O)c1cc(CN)nn1C)c1ccc(C(C)C)cc1
InChIInChI=1S/C18H24N4O3/c1-11(2)12-5-7-13(8-6-12)16(18(24)25-4)20-17(23)15-9-14(10-19)21-22(15)3/h5-9,11,16H,10,19H2,1-4H3,(H,20,23)
InChIKeyREAMFNBRGALKGA-UHFFFAOYSA-N
XLogP1.65
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[3-(aminomethyl)-1-methylpyrazole-5-carbonyl]amino]-2-(4-propan-2-ylphenyl)acetate?
The IUPAC name of methyl 2-[[3-(aminomethyl)-1-methylpyrazole-5-carbonyl]amino]-2-(4-propan-2-ylphenyl)acetate (CID 167878311) is methyl 2-[[3-(aminomethyl)-1-methylpyrazole-5-carbonyl]amino]-2-(4-propan-2-ylphenyl)acetate.
What is the SMILES notation for methyl 2-[[3-(aminomethyl)-1-methylpyrazole-5-carbonyl]amino]-2-(4-propan-2-ylphenyl)acetate?
The canonical SMILES for methyl 2-[[3-(aminomethyl)-1-methylpyrazole-5-carbonyl]amino]-2-(4-propan-2-ylphenyl)acetate is COC(=O)C(NC(=O)c1cc(CN)nn1C)c1ccc(C(C)C)cc1.
What is the InChIKey of methyl 2-[[3-(aminomethyl)-1-methylpyrazole-5-carbonyl]amino]-2-(4-propan-2-ylphenyl)acetate?
The InChIKey is REAMFNBRGALKGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3/c1-11(2)12-5-7-13(8-6-12)16(18(24)25-4)20-17(23)15-9-14(10-19)21-22(15)3/h5-9,11,16H,10,19H2,1-4H3,(H,20,23).
What are the key properties of methyl 2-[[3-(aminomethyl)-1-methylpyrazole-5-carbonyl]amino]-2-(4-propan-2-ylphenyl)acetate?
methyl 2-[[3-(aminomethyl)-1-methylpyrazole-5-carbonyl]amino]-2-(4-propan-2-ylphenyl)acetate has a molecular weight of 344.42 g/mol, XLogP of 1.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[3-(aminomethyl)-1-methylpyrazole-5-carbonyl]amino]-2-(4-propan-2-ylphenyl)acetate is sourced from PubChem (CID 167878311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).