2,2-dimethyl-1-[3-[[6-(2-propylpyrazol-3-yl)-2-pyridinyl]methyl]pyrrolidin-1-yl]propan-1-one

C21H30N4O — CID 127246022

IUPAC2,2-dimethyl-1-[3-[[6-(2-propylpyrazol-3-yl)-2-pyridinyl]methyl]pyrrolidin-1-yl]propan-1-one
SMILESCCCn1nccc1-c1cccc(CC2CCN(C(=O)C(C)(C)C)C2)n1
InChIInChI=1S/C21H30N4O/c1-5-12-25-19(9-11-22-25)18-8-6-7-17(23-18)14-16-10-13-24(15-16)20(26)21(2,3)4/h6-9,11,16H,5,10,12-15H2,1-4H3
InChIKeyHLVAZBTUJMOREX-UHFFFAOYSA-N
MW354.50 g/mol
LogP3.79
Rot. Bonds5

About 2,2-dimethyl-1-[3-[[6-(2-propylpyrazol-3-yl)-2-pyridinyl]methyl]pyrrolidin-1-yl]propan-1-one

2,2-dimethyl-1-[3-[[6-(2-propylpyrazol-3-yl)-2-pyridinyl]methyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 127246022) has the molecular formula C21H30N4O and a molecular weight of 354.50 g/mol. Its IUPAC name is 2,2-dimethyl-1-[3-[[6-(2-propylpyrazol-3-yl)-2-pyridinyl]methyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[3-[[6-(2-propylpyrazol-3-yl)-2-pyridinyl]methyl]pyrrolidin-1-yl]propan-1-one
PubChem CID127246022
Molecular FormulaC21H30N4O
Molecular Weight354.50 g/mol
Exact Mass354.24
IUPAC Name2,2-dimethyl-1-[3-[[6-(2-propylpyrazol-3-yl)-2-pyridinyl]methyl]pyrrolidin-1-yl]propan-1-one
SMILESCCCn1nccc1-c1cccc(CC2CCN(C(=O)C(C)(C)C)C2)n1
InChIInChI=1S/C21H30N4O/c1-5-12-25-19(9-11-22-25)18-8-6-7-17(23-18)14-16-10-13-24(15-16)20(26)21(2,3)4/h6-9,11,16H,5,10,12-15H2,1-4H3
InChIKeyHLVAZBTUJMOREX-UHFFFAOYSA-N
XLogP3.79
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[3-[[6-(2-propylpyrazol-3-yl)-2-pyridinyl]methyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[3-[[6-(2-propylpyrazol-3-yl)-2-pyridinyl]methyl]pyrrolidin-1-yl]propan-1-one (CID 127246022) is 2,2-dimethyl-1-[3-[[6-(2-propylpyrazol-3-yl)-2-pyridinyl]methyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[3-[[6-(2-propylpyrazol-3-yl)-2-pyridinyl]methyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[3-[[6-(2-propylpyrazol-3-yl)-2-pyridinyl]methyl]pyrrolidin-1-yl]propan-1-one is CCCn1nccc1-c1cccc(CC2CCN(C(=O)C(C)(C)C)C2)n1.
What is the InChIKey of 2,2-dimethyl-1-[3-[[6-(2-propylpyrazol-3-yl)-2-pyridinyl]methyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is HLVAZBTUJMOREX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O/c1-5-12-25-19(9-11-22-25)18-8-6-7-17(23-18)14-16-10-13-24(15-16)20(26)21(2,3)4/h6-9,11,16H,5,10,12-15H2,1-4H3.
What are the key properties of 2,2-dimethyl-1-[3-[[6-(2-propylpyrazol-3-yl)-2-pyridinyl]methyl]pyrrolidin-1-yl]propan-1-one?
2,2-dimethyl-1-[3-[[6-(2-propylpyrazol-3-yl)-2-pyridinyl]methyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 354.50 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[3-[[6-(2-propylpyrazol-3-yl)-2-pyridinyl]methyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 127246022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).