[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone

C15H26N4O2 — CID 72859886

IUPAC[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
SMILESCCn1nc(C)cc1C(=O)N1C[C@@H](CN(C)C)[C@@H](CO)C1
InChIInChI=1S/C15H26N4O2/c1-5-19-14(6-11(2)16-19)15(21)18-8-12(7-17(3)4)13(9-18)10-20/h6,12-13,20H,5,7-10H2,1-4H3/t12-,13-/m1/s1
InChIKeyKOWYVDIKFISPAB-CHWSQXEVSA-N
MW294.40 g/mol
LogP0.45
Rot. Bonds5

About [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone

[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone (PubChem CID 72859886) has the molecular formula C15H26N4O2 and a molecular weight of 294.40 g/mol. Its IUPAC name is [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
PubChem CID72859886
Molecular FormulaC15H26N4O2
Molecular Weight294.40 g/mol
Exact Mass294.21
IUPAC Name[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone
SMILESCCn1nc(C)cc1C(=O)N1C[C@@H](CN(C)C)[C@@H](CO)C1
InChIInChI=1S/C15H26N4O2/c1-5-19-14(6-11(2)16-19)15(21)18-8-12(7-17(3)4)13(9-18)10-20/h6,12-13,20H,5,7-10H2,1-4H3/t12-,13-/m1/s1
InChIKeyKOWYVDIKFISPAB-CHWSQXEVSA-N
XLogP0.45
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.40
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The IUPAC name of [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone (CID 72859886) is [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone is CCn1nc(C)cc1C(=O)N1C[C@@H](CN(C)C)[C@@H](CO)C1.
What is the InChIKey of [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
The InChIKey is KOWYVDIKFISPAB-CHWSQXEVSA-N. The full InChI is InChI=1S/C15H26N4O2/c1-5-19-14(6-11(2)16-19)15(21)18-8-12(7-17(3)4)13(9-18)10-20/h6,12-13,20H,5,7-10H2,1-4H3/t12-,13-/m1/s1.
What are the key properties of [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone?
[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone has a molecular weight of 294.40 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(2-ethyl-5-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 72859886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).