methyl (2S)-4-methyl-2-[(1-methyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]pentanoate

C15H21N3O4 — CID 163212090

IUPACmethyl (2S)-4-methyl-2-[(1-methyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]pentanoate
SMILESC#CCOc1c(C(=O)N[C@@H](CC(C)C)C(=O)OC)cnn1C
InChIInChI=1S/C15H21N3O4/c1-6-7-22-14-11(9-16-18(14)4)13(19)17-12(8-10(2)3)15(20)21-5/h1,9-10,12H,7-8H2,2-5H3,(H,17,19)/t12-/m0/s1
InChIKeyVAIBZGDZUXZIJB-LBPRGKRZSA-N
MW307.35 g/mol
LogP0.75
Rot. Bonds7

About methyl (2S)-4-methyl-2-[(1-methyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]pentanoate

methyl (2S)-4-methyl-2-[(1-methyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]pentanoate (PubChem CID 163212090) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl (2S)-4-methyl-2-[(1-methyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]pentanoate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-2-[(1-methyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]pentanoate
PubChem CID163212090
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Namemethyl (2S)-4-methyl-2-[(1-methyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]pentanoate
SMILESC#CCOc1c(C(=O)N[C@@H](CC(C)C)C(=O)OC)cnn1C
InChIInChI=1S/C15H21N3O4/c1-6-7-22-14-11(9-16-18(14)4)13(19)17-12(8-10(2)3)15(20)21-5/h1,9-10,12H,7-8H2,2-5H3,(H,17,19)/t12-/m0/s1
InChIKeyVAIBZGDZUXZIJB-LBPRGKRZSA-N
XLogP0.75
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-2-[(1-methyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]pentanoate?
The IUPAC name of methyl (2S)-4-methyl-2-[(1-methyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]pentanoate (CID 163212090) is methyl (2S)-4-methyl-2-[(1-methyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]pentanoate.
What is the SMILES notation for methyl (2S)-4-methyl-2-[(1-methyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]pentanoate?
The canonical SMILES for methyl (2S)-4-methyl-2-[(1-methyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]pentanoate is C#CCOc1c(C(=O)N[C@@H](CC(C)C)C(=O)OC)cnn1C.
What is the InChIKey of methyl (2S)-4-methyl-2-[(1-methyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]pentanoate?
The InChIKey is VAIBZGDZUXZIJB-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-6-7-22-14-11(9-16-18(14)4)13(19)17-12(8-10(2)3)15(20)21-5/h1,9-10,12H,7-8H2,2-5H3,(H,17,19)/t12-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-2-[(1-methyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]pentanoate?
methyl (2S)-4-methyl-2-[(1-methyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]pentanoate has a molecular weight of 307.35 g/mol, XLogP of 0.75, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-2-[(1-methyl-5-prop-2-ynoxypyrazole-4-carbonyl)amino]pentanoate is sourced from PubChem (CID 163212090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).