[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone

C19H25FN4O2 — CID 70705355

IUPAC[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
SMILESCCN(C)C[C@@H]1CN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)C[C@@H]1CO
InChIInChI=1S/C19H25FN4O2/c1-3-23(2)9-14-10-24(11-15(14)12-25)19(26)18-8-17(21-22-18)13-4-6-16(20)7-5-13/h4-8,14-15,25H,3,9-12H2,1-2H3,(H,21,22)/t14-,15-/m1/s1
InChIKeyWFHOKNULFMOBAX-HUUCEWRRSA-N
MW360.43 g/mol
LogP1.85
Rot. Bonds6

About [(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone

[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone (PubChem CID 70705355) has the molecular formula C19H25FN4O2 and a molecular weight of 360.43 g/mol. Its IUPAC name is [(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
PubChem CID70705355
Molecular FormulaC19H25FN4O2
Molecular Weight360.43 g/mol
Exact Mass360.20
IUPAC Name[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
SMILESCCN(C)C[C@@H]1CN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)C[C@@H]1CO
InChIInChI=1S/C19H25FN4O2/c1-3-23(2)9-14-10-24(11-15(14)12-25)19(26)18-8-17(21-22-18)13-4-6-16(20)7-5-13/h4-8,14-15,25H,3,9-12H2,1-2H3,(H,21,22)/t14-,15-/m1/s1
InChIKeyWFHOKNULFMOBAX-HUUCEWRRSA-N
XLogP1.85
TPSA72.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.43
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

US10022354, Example 183
CID 121279732
3-(2,4-difluorophenyl)-N-(2-hydroxyethyl)-1H-pyrazole-5-carboxamide
CID 24178169
1-(4-Fluorophenyl)-2-[4-(5-methyl-2H-pyrazole-3-carbonyl)-piperazin-1-yl]ethanone
CID 24811418
N-[1-(5-propan-2-yl-1H-pyrazole-3-carbonyl)pyrrolidin-3-yl]benzamide
CID 137638363
US10022354, Example 156
CID 121279662
US10022354, Example 155
CID 121279664
US10022354, Example 157
CID 121279666
N-benzyl-N-ethyl-3-phenyl-1H-pyrazole-5-carboxamide
CID 16022660
N-(2-hydroxyethyl)-3-(2,4,5-trifluorophenyl)-1H-pyrazole-5-carboxamide
CID 24178168
{3-(2,4-difluorobenzyl)-1-[(3-isobutyl-1H-pyrazol-5-yl)carbonyl]-3-piperidinyl}methanol
CID 24794275
3-(4-fluorophenyl)-N-[3-[(2-sulfanylacetyl)amino]propyl]-1H-pyrazole-5-carboxamide
CID 127027717
3-(4-fluorophenyl)-N-[5-(hydroxyamino)-5-oxopentyl]-1H-pyrazole-5-carboxamide
CID 145967905

Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone?
The IUPAC name of [(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone (CID 70705355) is [(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone.
What is the SMILES notation for [(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone?
The canonical SMILES for [(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone is CCN(C)C[C@@H]1CN(C(=O)c2cc(-c3ccc(F)cc3)n[nH]2)C[C@@H]1CO.
What is the InChIKey of [(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone?
The InChIKey is WFHOKNULFMOBAX-HUUCEWRRSA-N. The full InChI is InChI=1S/C19H25FN4O2/c1-3-23(2)9-14-10-24(11-15(14)12-25)19(26)18-8-17(21-22-18)13-4-6-16(20)7-5-13/h4-8,14-15,25H,3,9-12H2,1-2H3,(H,21,22)/t14-,15-/m1/s1.
What are the key properties of [(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone?
[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone has a molecular weight of 360.43 g/mol, XLogP of 1.85, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone is sourced from PubChem (CID 70705355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).