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

C19H26N4O — CID 97470981

IUPAC[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CC[C@@H](N(C)C)[C@@H]1Cc1cnn(C)c1
InChIInChI=1S/C19H26N4O/c1-14-7-5-6-8-16(14)19(24)23-10-9-17(21(2)3)18(23)11-15-12-20-22(4)13-15/h5-8,12-13,17-18H,9-11H2,1-4H3/t17-,18+/m1/s1
InChIKeyGTTRHBNUKDSKQF-MSOLQXFVSA-N
MW326.44 g/mol
LogP2.12
Rot. Bonds4

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

[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(2-methylphenyl)methanone (PubChem CID 97470981) has the molecular formula C19H26N4O and a molecular weight of 326.44 g/mol. Its IUPAC name is [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(2-methylphenyl)methanone.

Molecular Properties

Compound Name[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(2-methylphenyl)methanone
PubChem CID97470981
Molecular FormulaC19H26N4O
Molecular Weight326.44 g/mol
Exact Mass326.21
IUPAC Name[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(2-methylphenyl)methanone
SMILESCc1ccccc1C(=O)N1CC[C@@H](N(C)C)[C@@H]1Cc1cnn(C)c1
InChIInChI=1S/C19H26N4O/c1-14-7-5-6-8-16(14)19(24)23-10-9-17(21(2)3)18(23)11-15-12-20-22(4)13-15/h5-8,12-13,17-18H,9-11H2,1-4H3/t17-,18+/m1/s1
InChIKeyGTTRHBNUKDSKQF-MSOLQXFVSA-N
XLogP2.12
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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]-(2-methylphenyl)methanone?
The IUPAC name of [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(2-methylphenyl)methanone (CID 97470981) is [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(2-methylphenyl)methanone.
What is the SMILES notation for [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(2-methylphenyl)methanone?
The canonical SMILES for [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(2-methylphenyl)methanone is Cc1ccccc1C(=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]-(2-methylphenyl)methanone?
The InChIKey is GTTRHBNUKDSKQF-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H26N4O/c1-14-7-5-6-8-16(14)19(24)23-10-9-17(21(2)3)18(23)11-15-12-20-22(4)13-15/h5-8,12-13,17-18H,9-11H2,1-4H3/t17-,18+/m1/s1.
What are the key properties of [(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(2-methylphenyl)methanone?
[(2S,3R)-3-(dimethylamino)-2-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-(2-methylphenyl)methanone has a molecular weight of 326.44 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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]-(2-methylphenyl)methanone is sourced from PubChem (CID 97470981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).