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

C16H28N4O2 — CID 70738191

IUPAC[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone
SMILESCCn1nc(C)c(C(=O)N2C[C@@H](CN(C)C)[C@@H](CO)C2)c1C
InChIInChI=1S/C16H28N4O2/c1-6-20-12(3)15(11(2)17-20)16(22)19-8-13(7-18(4)5)14(9-19)10-21/h13-14,21H,6-10H2,1-5H3/t13-,14-/m1/s1
InChIKeyUBMKPLJAQHGXGP-ZIAGYGMSSA-N
MW308.43 g/mol
LogP0.76
Rot. Bonds5

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

[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone (PubChem CID 70738191) has the molecular formula C16H28N4O2 and a molecular weight of 308.43 g/mol. Its IUPAC name is [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone
PubChem CID70738191
Molecular FormulaC16H28N4O2
Molecular Weight308.43 g/mol
Exact Mass308.22
IUPAC Name[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone
SMILESCCn1nc(C)c(C(=O)N2C[C@@H](CN(C)C)[C@@H](CO)C2)c1C
InChIInChI=1S/C16H28N4O2/c1-6-20-12(3)15(11(2)17-20)16(22)19-8-13(7-18(4)5)14(9-19)10-21/h13-14,21H,6-10H2,1-5H3/t13-,14-/m1/s1
InChIKeyUBMKPLJAQHGXGP-ZIAGYGMSSA-N
XLogP0.76
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.43
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

((3R*,4R*)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-4-{[(2-methoxyethyl)(methyl)amino]methyl}pyrrolidin-3-yl)methanol
CID 70758027
N-[(1R,2S,3R)-2-hydroxy-3-pyrrolidin-1-ylcyclopentyl]-N,3,5-trimethyl-1-propylpyrazole-4-carboxamide
CID 110127443
2-(4-acetyl-3,5-dimethylpyrazol-1-yl)-1-[(3S,4S)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)pyrrolidin-1-yl]ethanone
CID 56901425
1-(1-{3-[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-3-oxopropyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 70726420
Pyrrolidin-1-yl-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 23094799
1,3,5-trimethyl-N-(oxolan-3-ylmethyl)pyrazole-4-carboxamide
CID 53499972
(3R*,4R*)-4-amino-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]piperidin-3-ol
CID 70772202
{(3R*,4R*)-4-[(dimethylamino)methyl]-1-[(1,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-3-pyrrolidinyl}methanol
CID 72909877
4-{[3-(methoxymethyl)pyrrolidin-1-yl]carbonyl}-1,3,5-trimethyl-1H-pyrazole
CID 90648316
1-(1-{3-[trans-3-ethoxy-4-hydroxypyrrolidin-1-yl]-3-oxopropyl}-3,5-dimethyl-1H-pyrazol-4-yl)ethanone
CID 91784454
1-{3-[3-(methoxymethyl)pyrrolidin-1-yl]-3-oxopropyl}-3,4,5-trimethyl-1H-pyrazole
CID 91792141
(3S*,4R*)-1-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-3-isobutyl-4-methylpiperidin-4-ol
CID 133116862

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone?
The IUPAC name of [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone (CID 70738191) is [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone.
What is the SMILES notation for [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone?
The canonical SMILES for [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone is CCn1nc(C)c(C(=O)N2C[C@@H](CN(C)C)[C@@H](CO)C2)c1C.
What is the InChIKey of [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone?
The InChIKey is UBMKPLJAQHGXGP-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H28N4O2/c1-6-20-12(3)15(11(2)17-20)16(22)19-8-13(7-18(4)5)14(9-19)10-21/h13-14,21H,6-10H2,1-5H3/t13-,14-/m1/s1.
What are the key properties of [(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone?
[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone has a molecular weight of 308.43 g/mol, XLogP of 0.76, 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]-(1-ethyl-3,5-dimethylpyrazol-4-yl)methanone is sourced from PubChem (CID 70738191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).