3-(4-methylpyrazol-1-yl)-1-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one

C18H30N4O — CID 97123867

IUPAC3-(4-methylpyrazol-1-yl)-1-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one
SMILESCc1cnn(CCC(=O)N2CCCC[C@@H]2CCN2CCCC2)c1
InChIInChI=1S/C18H30N4O/c1-16-14-19-21(15-16)13-8-18(23)22-11-3-2-6-17(22)7-12-20-9-4-5-10-20/h14-15,17H,2-13H2,1H3/t17-/m1/s1
InChIKeyRTRQQSSJRZKCNH-QGZVFWFLSA-N
MW318.46 g/mol
LogP2.45
Rot. Bonds6

About 3-(4-methylpyrazol-1-yl)-1-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one

3-(4-methylpyrazol-1-yl)-1-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one (PubChem CID 97123867) has the molecular formula C18H30N4O and a molecular weight of 318.46 g/mol. Its IUPAC name is 3-(4-methylpyrazol-1-yl)-1-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-methylpyrazol-1-yl)-1-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one
PubChem CID97123867
Molecular FormulaC18H30N4O
Molecular Weight318.46 g/mol
Exact Mass318.24
IUPAC Name3-(4-methylpyrazol-1-yl)-1-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one
SMILESCc1cnn(CCC(=O)N2CCCC[C@@H]2CCN2CCCC2)c1
InChIInChI=1S/C18H30N4O/c1-16-14-19-21(15-16)13-8-18(23)22-11-3-2-6-17(22)7-12-20-9-4-5-10-20/h14-15,17H,2-13H2,1H3/t17-/m1/s1
InChIKeyRTRQQSSJRZKCNH-QGZVFWFLSA-N
XLogP2.45
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methylpyrazol-1-yl)-1-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-methylpyrazol-1-yl)-1-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one (CID 97123867) is 3-(4-methylpyrazol-1-yl)-1-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-methylpyrazol-1-yl)-1-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-methylpyrazol-1-yl)-1-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one is Cc1cnn(CCC(=O)N2CCCC[C@@H]2CCN2CCCC2)c1.
What is the InChIKey of 3-(4-methylpyrazol-1-yl)-1-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one?
The InChIKey is RTRQQSSJRZKCNH-QGZVFWFLSA-N. The full InChI is InChI=1S/C18H30N4O/c1-16-14-19-21(15-16)13-8-18(23)22-11-3-2-6-17(22)7-12-20-9-4-5-10-20/h14-15,17H,2-13H2,1H3/t17-/m1/s1.
What are the key properties of 3-(4-methylpyrazol-1-yl)-1-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one?
3-(4-methylpyrazol-1-yl)-1-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one has a molecular weight of 318.46 g/mol, XLogP of 2.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methylpyrazol-1-yl)-1-[(2R)-2-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]propan-1-one is sourced from PubChem (CID 97123867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).