[3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methanone

C21H26F2N4O2 — CID 155492890

IUPAC[3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methanone
SMILESCn1nc(C(F)F)cc1C(=O)N1CCO[C@@H](CN2CCCC2)[C@@H]1c1ccccc1
InChIInChI=1S/C21H26F2N4O2/c1-25-17(13-16(24-25)20(22)23)21(28)27-11-12-29-18(14-26-9-5-6-10-26)19(27)15-7-3-2-4-8-15/h2-4,7-8,13,18-20H,5-6,9-12,14H2,1H3/t18-,19-/m0/s1
InChIKeyAEJXHZONTUMLKU-OALUTQOASA-N
MW404.46 g/mol
LogP3.04
Rot. Bonds5

About [3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methanone

[3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methanone (PubChem CID 155492890) has the molecular formula C21H26F2N4O2 and a molecular weight of 404.46 g/mol. Its IUPAC name is [3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methanone.

Molecular Properties

Compound Name[3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methanone
PubChem CID155492890
Molecular FormulaC21H26F2N4O2
Molecular Weight404.46 g/mol
Exact Mass404.20
IUPAC Name[3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methanone
SMILESCn1nc(C(F)F)cc1C(=O)N1CCO[C@@H](CN2CCCC2)[C@@H]1c1ccccc1
InChIInChI=1S/C21H26F2N4O2/c1-25-17(13-16(24-25)20(22)23)21(28)27-11-12-29-18(14-26-9-5-6-10-26)19(27)15-7-3-2-4-8-15/h2-4,7-8,13,18-20H,5-6,9-12,14H2,1H3/t18-,19-/m0/s1
InChIKeyAEJXHZONTUMLKU-OALUTQOASA-N
XLogP3.04
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[3-Tert-butyl-1-[(3-methylphenyl)methyl]pyrazol-5-yl]-morpholin-4-ylmethanone
CID 2747308
2-[4-(1,5-Dimethyl-1H-pyrazole-3-carbonyl)piperazin-1-yl]-1-(4-fluorophenyl)ethanone
CID 24812461
3-N-methyl-5-N-(oxan-4-yl)-1-[(1S)-1-phenylethyl]pyrazole-3,5-dicarboxamide
CID 142418113
1-[(1R)-2-hydroxy-1-phenylethyl]-5-N-(4-methoxycyclohexyl)-3-N-methylpyrazole-3,5-dicarboxamide
CID 153297983
2-(3-morpholin-4-ylpropyl)-5-phenyl-N-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 71465985
2-methyl-N-[4-methyl-3-(1-methyl-5-morpholin-4-yl-6-oxopyridin-3-yl)phenyl]-5-(trifluoromethyl)pyrazole-3-carboxamide
CID 90456222
US11142526, Example 91
CID 137533222
2-ethyl-N-[1-[(2-fluorophenyl)methyl]piperidin-3-yl]-N,5-dimethylpyrazole-3-carboxamide
CID 24791660
ethyl 1-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]-4-[2-(trifluoromethyl)benzyl]piperidine-4-carboxylate
CID 16192152
ethyl 1-[(1-ethyl-3-methyl-1H-pyrazol-5-yl)carbonyl]-4-(3-phenylpropyl)-4-piperidinecarboxylate
CID 24817198
N-[[8-[(2,3-difluorophenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 45166049
2,5-dimethyl-N-[[8-[(4-phenylphenyl)methyl]-1-oxa-8-azaspiro[4.5]decan-2-yl]methyl]pyrazole-3-carboxamide
CID 45166287

Frequently Asked Questions

What is the IUPAC name of [3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methanone?
The IUPAC name of [3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methanone (CID 155492890) is [3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methanone.
What is the SMILES notation for [3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methanone?
The canonical SMILES for [3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methanone is Cn1nc(C(F)F)cc1C(=O)N1CCO[C@@H](CN2CCCC2)[C@@H]1c1ccccc1.
What is the InChIKey of [3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methanone?
The InChIKey is AEJXHZONTUMLKU-OALUTQOASA-N. The full InChI is InChI=1S/C21H26F2N4O2/c1-25-17(13-16(24-25)20(22)23)21(28)27-11-12-29-18(14-26-9-5-6-10-26)19(27)15-7-3-2-4-8-15/h2-4,7-8,13,18-20H,5-6,9-12,14H2,1H3/t18-,19-/m0/s1.
What are the key properties of [3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methanone?
[3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methanone has a molecular weight of 404.46 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(difluoromethyl)-1-methylpyrazol-5-yl]-[(2S,3S)-3-phenyl-2-(pyrrolidin-1-ylmethyl)morpholin-4-yl]methanone is sourced from PubChem (CID 155492890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).