[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone

C18H24N4O2 — CID 70784731

IUPAC[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
SMILESCN(C)C[C@@H]1CN(C(=O)c2cc(-c3ccccc3)n[nH]2)C[C@@H]1CO
InChIInChI=1S/C18H24N4O2/c1-21(2)9-14-10-22(11-15(14)12-23)18(24)17-8-16(19-20-17)13-6-4-3-5-7-13/h3-8,14-15,23H,9-12H2,1-2H3,(H,19,20)/t14-,15-/m1/s1
InChIKeyRGUYXHSYECYKKA-HUUCEWRRSA-N
MW328.42 g/mol
LogP1.32
Rot. Bonds5

About [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone

[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone (PubChem CID 70784731) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
PubChem CID70784731
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
SMILESCN(C)C[C@@H]1CN(C(=O)c2cc(-c3ccccc3)n[nH]2)C[C@@H]1CO
InChIInChI=1S/C18H24N4O2/c1-21(2)9-14-10-22(11-15(14)12-23)18(24)17-8-16(19-20-17)13-6-4-3-5-7-13/h3-8,14-15,23H,9-12H2,1-2H3,(H,19,20)/t14-,15-/m1/s1
InChIKeyRGUYXHSYECYKKA-HUUCEWRRSA-N
XLogP1.32
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
The IUPAC name of [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone (CID 70784731) is [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone is CN(C)C[C@@H]1CN(C(=O)c2cc(-c3ccccc3)n[nH]2)C[C@@H]1CO.
What is the InChIKey of [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
The InChIKey is RGUYXHSYECYKKA-HUUCEWRRSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-21(2)9-14-10-22(11-15(14)12-23)18(24)17-8-16(19-20-17)13-6-4-3-5-7-13/h3-8,14-15,23H,9-12H2,1-2H3,(H,19,20)/t14-,15-/m1/s1.
What are the key properties of [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone?
[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone has a molecular weight of 328.42 g/mol, XLogP of 1.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 70784731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).