methyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate;5-methyl-1H-pyrazole

C13H20N4O2 — CID 167694253

IUPACmethyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate;5-methyl-1H-pyrazole
SMILESCOC(=O)C(C)(C)n1ccc(C)n1.Cc1ccn[nH]1
InChIInChI=1S/C9H14N2O2.C4H6N2/c1-7-5-6-11(10-7)9(2,3)8(12)13-4;1-4-2-3-5-6-4/h5-6H,1-4H3;2-3H,1H3,(H,5,6)
InChIKeyXKHMEIMGGRCDQK-UHFFFAOYSA-N
MW264.33 g/mol
LogP1.82
Rot. Bonds2

About methyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate;5-methyl-1H-pyrazole

methyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate;5-methyl-1H-pyrazole (PubChem CID 167694253) has the molecular formula C13H20N4O2 and a molecular weight of 264.33 g/mol. Its IUPAC name is methyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate;5-methyl-1H-pyrazole.

Molecular Properties

Compound Namemethyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate;5-methyl-1H-pyrazole
PubChem CID167694253
Molecular FormulaC13H20N4O2
Molecular Weight264.33 g/mol
Exact Mass264.16
IUPAC Namemethyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate;5-methyl-1H-pyrazole
SMILESCOC(=O)C(C)(C)n1ccc(C)n1.Cc1ccn[nH]1
InChIInChI=1S/C9H14N2O2.C4H6N2/c1-7-5-6-11(10-7)9(2,3)8(12)13-4;1-4-2-3-5-6-4/h5-6H,1-4H3;2-3H,1H3,(H,5,6)
InChIKeyXKHMEIMGGRCDQK-UHFFFAOYSA-N
XLogP1.82
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 135157747
CID 135157747
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CID 140748038
CID 163271206
CID 163271206
CID 164570531
CID 164570531
CID 164570659
CID 164570659
CID 43726149
CID 43726149
CID 43726153
CID 43726153
CID 64451346
CID 64451346
CID 64451571
CID 64451571
CID 64451785
CID 64451785
CID 64452019
CID 64452019

Frequently Asked Questions

What is the IUPAC name of methyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate;5-methyl-1H-pyrazole?
The IUPAC name of methyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate;5-methyl-1H-pyrazole (CID 167694253) is methyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate;5-methyl-1H-pyrazole.
What is the SMILES notation for methyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate;5-methyl-1H-pyrazole?
The canonical SMILES for methyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate;5-methyl-1H-pyrazole is COC(=O)C(C)(C)n1ccc(C)n1.Cc1ccn[nH]1.
What is the InChIKey of methyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate;5-methyl-1H-pyrazole?
The InChIKey is XKHMEIMGGRCDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O2.C4H6N2/c1-7-5-6-11(10-7)9(2,3)8(12)13-4;1-4-2-3-5-6-4/h5-6H,1-4H3;2-3H,1H3,(H,5,6).
What are the key properties of methyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate;5-methyl-1H-pyrazole?
methyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate;5-methyl-1H-pyrazole has a molecular weight of 264.33 g/mol, XLogP of 1.82, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methyl-2-(3-methylpyrazol-1-yl)propanoate;5-methyl-1H-pyrazole is sourced from PubChem (CID 167694253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).