[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone

C18H25N5O — CID 97470973

IUPAC[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2CC[C@@H](N(C)C)[C@@H]2Cc2cnn(C)c2)cn1
InChIInChI=1S/C18H25N5O/c1-13-5-6-15(11-19-13)18(24)23-8-7-16(21(2)3)17(23)9-14-10-20-22(4)12-14/h5-6,10-12,16-17H,7-9H2,1-4H3/t16-,17+/m1/s1
InChIKeyZJLMCFODUASYQD-SJORKVTESA-N
MW327.43 g/mol
LogP1.51
Rot. Bonds4

About [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone

[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone (PubChem CID 97470973) has the molecular formula C18H25N5O and a molecular weight of 327.43 g/mol. Its IUPAC name is [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
PubChem CID97470973
Molecular FormulaC18H25N5O
Molecular Weight327.43 g/mol
Exact Mass327.21
IUPAC Name[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone
SMILESCc1ccc(C(=O)N2CC[C@@H](N(C)C)[C@@H]2Cc2cnn(C)c2)cn1
InChIInChI=1S/C18H25N5O/c1-13-5-6-15(11-19-13)18(24)23-8-7-16(21(2)3)17(23)9-14-10-20-22(4)12-14/h5-6,10-12,16-17H,7-9H2,1-4H3/t16-,17+/m1/s1
InChIKeyZJLMCFODUASYQD-SJORKVTESA-N
XLogP1.51
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.43
LogP ≤ 51.51
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]-(6-methyl-3-pyridinyl)methanone?
The IUPAC name of [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone (CID 97470973) is [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone.
What is the SMILES notation for [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone?
The canonical SMILES for [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone is Cc1ccc(C(=O)N2CC[C@@H](N(C)C)[C@@H]2Cc2cnn(C)c2)cn1.
What is the InChIKey of [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone?
The InChIKey is ZJLMCFODUASYQD-SJORKVTESA-N. The full InChI is InChI=1S/C18H25N5O/c1-13-5-6-15(11-19-13)18(24)23-8-7-16(21(2)3)17(23)9-14-10-20-22(4)12-14/h5-6,10-12,16-17H,7-9H2,1-4H3/t16-,17+/m1/s1.
What are the key properties of [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone?
[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(6-methyl-3-pyridinyl)methanone has a molecular weight of 327.43 g/mol, XLogP of 1.51, 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]-(6-methyl-3-pyridinyl)methanone is sourced from PubChem (CID 97470973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).