[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone

C17H24N4OS — CID 97470983

IUPAC[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CC[C@@H](N(C)C)[C@@H]1Cc1cnn(C)c1
InChIInChI=1S/C17H24N4OS/c1-12-6-8-23-16(12)17(22)21-7-5-14(19(2)3)15(21)9-13-10-18-20(4)11-13/h6,8,10-11,14-15H,5,7,9H2,1-4H3/t14-,15+/m1/s1
InChIKeyNAIVYLZGRWCPDN-CABCVRRESA-N
MW332.47 g/mol
LogP2.18
Rot. Bonds4

About [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone

[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone (PubChem CID 97470983) has the molecular formula C17H24N4OS and a molecular weight of 332.47 g/mol. Its IUPAC name is [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
PubChem CID97470983
Molecular FormulaC17H24N4OS
Molecular Weight332.47 g/mol
Exact Mass332.17
IUPAC Name[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone
SMILESCc1ccsc1C(=O)N1CC[C@@H](N(C)C)[C@@H]1Cc1cnn(C)c1
InChIInChI=1S/C17H24N4OS/c1-12-6-8-23-16(12)17(22)21-7-5-14(19(2)3)15(21)9-13-10-18-20(4)11-13/h6,8,10-11,14-15H,5,7,9H2,1-4H3/t14-,15+/m1/s1
InChIKeyNAIVYLZGRWCPDN-CABCVRRESA-N
XLogP2.18
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.47
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The IUPAC name of [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone (CID 97470983) is [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone.
What is the SMILES notation for [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The canonical SMILES for [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone is Cc1ccsc1C(=O)N1CC[C@@H](N(C)C)[C@@H]1Cc1cnn(C)c1.
What is the InChIKey of [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
The InChIKey is NAIVYLZGRWCPDN-CABCVRRESA-N. The full InChI is InChI=1S/C17H24N4OS/c1-12-6-8-23-16(12)17(22)21-7-5-14(19(2)3)15(21)9-13-10-18-20(4)11-13/h6,8,10-11,14-15H,5,7,9H2,1-4H3/t14-,15+/m1/s1.
What are the key properties of [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone?
[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone has a molecular weight of 332.47 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(3-methylthiophen-2-yl)methanone is sourced from PubChem (CID 97470983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).