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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Related Compounds

CID 118450616
CID 118450616
CID 118450716
CID 118450716
CID 141484723
CID 141484723
CID 2381666
CID 2381666
CID 16189902
CID 16189902
CID 16190975
CID 16190975
CID 44522290
CID 44522290
CID 72204743
CID 72204743
CID 118450576
CID 118450576
CID 141484717
CID 141484717
CID 71533186
CID 71533186
CID 71533189
CID 71533189

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).