2,2-dimethyl-1-[(3S)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]pyrrolidin-1-yl]propan-1-one

C18H24N4O — CID 124972146

IUPAC2,2-dimethyl-1-[(3S)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]pyrrolidin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CC[C@H](Cc2ccc(-c3ccn[nH]3)nc2)C1
InChIInChI=1S/C18H24N4O/c1-18(2,3)17(23)22-9-7-14(12-22)10-13-4-5-15(19-11-13)16-6-8-20-21-16/h4-6,8,11,14H,7,9-10,12H2,1-3H3,(H,20,21)/t14-/m1/s1
InChIKeyKBAPKWZMHUQCHR-CQSZACIVSA-N
MW312.42 g/mol
LogP2.91
Rot. Bonds3

About 2,2-dimethyl-1-[(3S)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]pyrrolidin-1-yl]propan-1-one

2,2-dimethyl-1-[(3S)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]pyrrolidin-1-yl]propan-1-one (PubChem CID 124972146) has the molecular formula C18H24N4O and a molecular weight of 312.42 g/mol. Its IUPAC name is 2,2-dimethyl-1-[(3S)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]pyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name2,2-dimethyl-1-[(3S)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]pyrrolidin-1-yl]propan-1-one
PubChem CID124972146
Molecular FormulaC18H24N4O
Molecular Weight312.42 g/mol
Exact Mass312.20
IUPAC Name2,2-dimethyl-1-[(3S)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]pyrrolidin-1-yl]propan-1-one
SMILESCC(C)(C)C(=O)N1CC[C@H](Cc2ccc(-c3ccn[nH]3)nc2)C1
InChIInChI=1S/C18H24N4O/c1-18(2,3)17(23)22-9-7-14(12-22)10-13-4-5-15(19-11-13)16-6-8-20-21-16/h4-6,8,11,14H,7,9-10,12H2,1-3H3,(H,20,21)/t14-/m1/s1
InChIKeyKBAPKWZMHUQCHR-CQSZACIVSA-N
XLogP2.91
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2,2-dimethyl-1-[(3S)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]pyrrolidin-1-yl]propan-1-one with MolForge

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Launch Full Analysis

Related Compounds

1-[(3S)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]pyrrolidin-1-yl]ethanone
CID 124994449
2-methoxy-1-[(3R)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]pyrrolidin-1-yl]ethanone
CID 124984345
1-[(3S)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]piperidin-1-yl]ethanone
CID 124958196
2-methoxy-1-[(3S)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]piperidin-1-yl]ethanone
CID 125022006
5-[5-[[(3R)-1-(2,2-dimethylpropanoyl)pyrrolidin-3-yl]methyl]-2-pyridinyl]pyridine-3-carboxylic acid
CID 125026683
2,2-dimethyl-1-[4-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]methyl]piperidin-1-yl]propan-1-one
CID 110102094
2-methoxy-1-[3-[[5-(1H-pyrazol-5-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]ethanone
CID 110101383
[4-(2-phenylethyl)piperidin-1-yl]-[6-(1H-pyrazol-5-yl)-3-pyridinyl]methanone
CID 56917055
1-[(3R)-3-[[5-(1H-imidazol-2-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 124951805
2,2-dimethyl-1-[(3R)-3-[[5-(2-methylpyrazol-3-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]propan-1-one
CID 124969820
1-[(3R)-3-[[5-(3,5-dimethyl-1H-pyrazol-4-yl)pyrazin-2-yl]methyl]pyrrolidin-1-yl]-2,2-dimethylpropan-1-one
CID 124989609
3-[5-[[(3R)-1-acetylpyrrolidin-3-yl]methyl]-2-pyridinyl]benzoic acid
CID 124984055

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-1-[(3S)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]pyrrolidin-1-yl]propan-1-one?
The IUPAC name of 2,2-dimethyl-1-[(3S)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]pyrrolidin-1-yl]propan-1-one (CID 124972146) is 2,2-dimethyl-1-[(3S)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]pyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 2,2-dimethyl-1-[(3S)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]pyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 2,2-dimethyl-1-[(3S)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]pyrrolidin-1-yl]propan-1-one is CC(C)(C)C(=O)N1CC[C@H](Cc2ccc(-c3ccn[nH]3)nc2)C1.
What is the InChIKey of 2,2-dimethyl-1-[(3S)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]pyrrolidin-1-yl]propan-1-one?
The InChIKey is KBAPKWZMHUQCHR-CQSZACIVSA-N. The full InChI is InChI=1S/C18H24N4O/c1-18(2,3)17(23)22-9-7-14(12-22)10-13-4-5-15(19-11-13)16-6-8-20-21-16/h4-6,8,11,14H,7,9-10,12H2,1-3H3,(H,20,21)/t14-/m1/s1.
What are the key properties of 2,2-dimethyl-1-[(3S)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]pyrrolidin-1-yl]propan-1-one?
2,2-dimethyl-1-[(3S)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]pyrrolidin-1-yl]propan-1-one has a molecular weight of 312.42 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-1-[(3S)-3-[[6-(1H-pyrazol-5-yl)-3-pyridinyl]methyl]pyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 124972146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).