methyl 2,2-dimethyl-3-(1H-pyrazole-5-carbonylamino)propanoate

C10H15N3O3 — CID 71854805

IUPACmethyl 2,2-dimethyl-3-(1H-pyrazole-5-carbonylamino)propanoate
SMILESCOC(=O)C(C)(C)CNC(=O)c1ccn[nH]1
InChIInChI=1S/C10H15N3O3/c1-10(2,9(15)16-3)6-11-8(14)7-4-5-12-13-7/h4-5H,6H2,1-3H3,(H,11,14)(H,12,13)
InChIKeyXXSBLWFMKKXNHZ-UHFFFAOYSA-N
MW225.25 g/mol
LogP0.34
Rot. Bonds4

About methyl 2,2-dimethyl-3-(1H-pyrazole-5-carbonylamino)propanoate

methyl 2,2-dimethyl-3-(1H-pyrazole-5-carbonylamino)propanoate (PubChem CID 71854805) has the molecular formula C10H15N3O3 and a molecular weight of 225.25 g/mol. Its IUPAC name is methyl 2,2-dimethyl-3-(1H-pyrazole-5-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl 2,2-dimethyl-3-(1H-pyrazole-5-carbonylamino)propanoate
PubChem CID71854805
Molecular FormulaC10H15N3O3
Molecular Weight225.25 g/mol
Exact Mass225.11
IUPAC Namemethyl 2,2-dimethyl-3-(1H-pyrazole-5-carbonylamino)propanoate
SMILESCOC(=O)C(C)(C)CNC(=O)c1ccn[nH]1
InChIInChI=1S/C10H15N3O3/c1-10(2,9(15)16-3)6-11-8(14)7-4-5-12-13-7/h4-5H,6H2,1-3H3,(H,11,14)(H,12,13)
InChIKeyXXSBLWFMKKXNHZ-UHFFFAOYSA-N
XLogP0.34
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.25
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2,2-dimethyl-3-(1H-pyrazole-5-carbonylamino)propanoate?
The IUPAC name of methyl 2,2-dimethyl-3-(1H-pyrazole-5-carbonylamino)propanoate (CID 71854805) is methyl 2,2-dimethyl-3-(1H-pyrazole-5-carbonylamino)propanoate.
What is the SMILES notation for methyl 2,2-dimethyl-3-(1H-pyrazole-5-carbonylamino)propanoate?
The canonical SMILES for methyl 2,2-dimethyl-3-(1H-pyrazole-5-carbonylamino)propanoate is COC(=O)C(C)(C)CNC(=O)c1ccn[nH]1.
What is the InChIKey of methyl 2,2-dimethyl-3-(1H-pyrazole-5-carbonylamino)propanoate?
The InChIKey is XXSBLWFMKKXNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O3/c1-10(2,9(15)16-3)6-11-8(14)7-4-5-12-13-7/h4-5H,6H2,1-3H3,(H,11,14)(H,12,13).
What are the key properties of methyl 2,2-dimethyl-3-(1H-pyrazole-5-carbonylamino)propanoate?
methyl 2,2-dimethyl-3-(1H-pyrazole-5-carbonylamino)propanoate has a molecular weight of 225.25 g/mol, XLogP of 0.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,2-dimethyl-3-(1H-pyrazole-5-carbonylamino)propanoate is sourced from PubChem (CID 71854805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).