methyl (2S)-2-[(5-ethoxy-1-methylpyrazole-4-carbonyl)amino]-4-methylpentanoate

C14H23N3O4 — CID 163212101

IUPACmethyl (2S)-2-[(5-ethoxy-1-methylpyrazole-4-carbonyl)amino]-4-methylpentanoate
SMILESCCOc1c(C(=O)N[C@@H](CC(C)C)C(=O)OC)cnn1C
InChIInChI=1S/C14H23N3O4/c1-6-21-13-10(8-15-17(13)4)12(18)16-11(7-9(2)3)14(19)20-5/h8-9,11H,6-7H2,1-5H3,(H,16,18)/t11-/m0/s1
InChIKeyMMMUPYANTZIRMF-NSHDSACASA-N
MW297.36 g/mol
LogP1.14
Rot. Bonds7

About methyl (2S)-2-[(5-ethoxy-1-methylpyrazole-4-carbonyl)amino]-4-methylpentanoate

methyl (2S)-2-[(5-ethoxy-1-methylpyrazole-4-carbonyl)amino]-4-methylpentanoate (PubChem CID 163212101) has the molecular formula C14H23N3O4 and a molecular weight of 297.36 g/mol. Its IUPAC name is methyl (2S)-2-[(5-ethoxy-1-methylpyrazole-4-carbonyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(5-ethoxy-1-methylpyrazole-4-carbonyl)amino]-4-methylpentanoate
PubChem CID163212101
Molecular FormulaC14H23N3O4
Molecular Weight297.36 g/mol
Exact Mass297.17
IUPAC Namemethyl (2S)-2-[(5-ethoxy-1-methylpyrazole-4-carbonyl)amino]-4-methylpentanoate
SMILESCCOc1c(C(=O)N[C@@H](CC(C)C)C(=O)OC)cnn1C
InChIInChI=1S/C14H23N3O4/c1-6-21-13-10(8-15-17(13)4)12(18)16-11(7-9(2)3)14(19)20-5/h8-9,11H,6-7H2,1-5H3,(H,16,18)/t11-/m0/s1
InChIKeyMMMUPYANTZIRMF-NSHDSACASA-N
XLogP1.14
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(5-ethoxy-1-methylpyrazole-4-carbonyl)amino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[(5-ethoxy-1-methylpyrazole-4-carbonyl)amino]-4-methylpentanoate (CID 163212101) is methyl (2S)-2-[(5-ethoxy-1-methylpyrazole-4-carbonyl)amino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[(5-ethoxy-1-methylpyrazole-4-carbonyl)amino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[(5-ethoxy-1-methylpyrazole-4-carbonyl)amino]-4-methylpentanoate is CCOc1c(C(=O)N[C@@H](CC(C)C)C(=O)OC)cnn1C.
What is the InChIKey of methyl (2S)-2-[(5-ethoxy-1-methylpyrazole-4-carbonyl)amino]-4-methylpentanoate?
The InChIKey is MMMUPYANTZIRMF-NSHDSACASA-N. The full InChI is InChI=1S/C14H23N3O4/c1-6-21-13-10(8-15-17(13)4)12(18)16-11(7-9(2)3)14(19)20-5/h8-9,11H,6-7H2,1-5H3,(H,16,18)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-[(5-ethoxy-1-methylpyrazole-4-carbonyl)amino]-4-methylpentanoate?
methyl (2S)-2-[(5-ethoxy-1-methylpyrazole-4-carbonyl)amino]-4-methylpentanoate has a molecular weight of 297.36 g/mol, XLogP of 1.14, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(5-ethoxy-1-methylpyrazole-4-carbonyl)amino]-4-methylpentanoate is sourced from PubChem (CID 163212101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).