methyl 2-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]-2-methylpropanoate

C18H29N3O3 — CID 75497099

IUPACmethyl 2-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)C1CCCN(C(=O)CCc2c(C)n[nH]c2C)C1
InChIInChI=1S/C18H29N3O3/c1-12-15(13(2)20-19-12)8-9-16(22)21-10-6-7-14(11-21)18(3,4)17(23)24-5/h14H,6-11H2,1-5H3,(H,19,20)
InChIKeySTGJBBSZTQNVTF-UHFFFAOYSA-N
MW335.45 g/mol
LogP2.40
Rot. Bonds5

About methyl 2-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]-2-methylpropanoate

methyl 2-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]-2-methylpropanoate (PubChem CID 75497099) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is methyl 2-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]-2-methylpropanoate
PubChem CID75497099
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Namemethyl 2-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]-2-methylpropanoate
SMILESCOC(=O)C(C)(C)C1CCCN(C(=O)CCc2c(C)n[nH]c2C)C1
InChIInChI=1S/C18H29N3O3/c1-12-15(13(2)20-19-12)8-9-16(22)21-10-6-7-14(11-21)18(3,4)17(23)24-5/h14H,6-11H2,1-5H3,(H,19,20)
InChIKeySTGJBBSZTQNVTF-UHFFFAOYSA-N
XLogP2.40
TPSA75.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]-2-methylpropanoate?
The IUPAC name of methyl 2-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]-2-methylpropanoate (CID 75497099) is methyl 2-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]-2-methylpropanoate.
What is the SMILES notation for methyl 2-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]-2-methylpropanoate?
The canonical SMILES for methyl 2-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]-2-methylpropanoate is COC(=O)C(C)(C)C1CCCN(C(=O)CCc2c(C)n[nH]c2C)C1.
What is the InChIKey of methyl 2-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]-2-methylpropanoate?
The InChIKey is STGJBBSZTQNVTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-12-15(13(2)20-19-12)8-9-16(22)21-10-6-7-14(11-21)18(3,4)17(23)24-5/h14H,6-11H2,1-5H3,(H,19,20).
What are the key properties of methyl 2-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]-2-methylpropanoate?
methyl 2-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]-2-methylpropanoate has a molecular weight of 335.45 g/mol, XLogP of 2.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propanoyl]piperidin-3-yl]-2-methylpropanoate is sourced from PubChem (CID 75497099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).