2-methyl-1-[4-methyl-4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one

C13H21N3O — CID 73440518

IUPAC2-methyl-1-[4-methyl-4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC(C)(c2ccn[nH]2)CC1
InChIInChI=1S/C13H21N3O/c1-10(2)12(17)16-8-5-13(3,6-9-16)11-4-7-14-15-11/h4,7,10H,5-6,8-9H2,1-3H3,(H,14,15)
InChIKeyADAPEOJQHYSQKJ-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.95
Rot. Bonds2

About 2-methyl-1-[4-methyl-4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one

2-methyl-1-[4-methyl-4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one (PubChem CID 73440518) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 2-methyl-1-[4-methyl-4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[4-methyl-4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
PubChem CID73440518
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name2-methyl-1-[4-methyl-4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one
SMILESCC(C)C(=O)N1CCC(C)(c2ccn[nH]2)CC1
InChIInChI=1S/C13H21N3O/c1-10(2)12(17)16-8-5-13(3,6-9-16)11-4-7-14-15-11/h4,7,10H,5-6,8-9H2,1-3H3,(H,14,15)
InChIKeyADAPEOJQHYSQKJ-UHFFFAOYSA-N
XLogP1.95
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[4-methyl-4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[4-methyl-4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one (CID 73440518) is 2-methyl-1-[4-methyl-4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[4-methyl-4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[4-methyl-4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one is CC(C)C(=O)N1CCC(C)(c2ccn[nH]2)CC1.
What is the InChIKey of 2-methyl-1-[4-methyl-4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one?
The InChIKey is ADAPEOJQHYSQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-10(2)12(17)16-8-5-13(3,6-9-16)11-4-7-14-15-11/h4,7,10H,5-6,8-9H2,1-3H3,(H,14,15).
What are the key properties of 2-methyl-1-[4-methyl-4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one?
2-methyl-1-[4-methyl-4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one has a molecular weight of 235.33 g/mol, XLogP of 1.95, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[4-methyl-4-(1H-pyrazol-5-yl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 73440518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).