[4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone

C20H25N5O4 — CID 133341758

IUPAC[4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone
SMILESCn1cc(CC2CCN(c3ccc(C(=O)N4CCOCC4)cc3[N+](=O)[O-])C2)cn1
InChIInChI=1S/C20H25N5O4/c1-22-13-16(12-21-22)10-15-4-5-24(14-15)18-3-2-17(11-19(18)25(27)28)20(26)23-6-8-29-9-7-23/h2-3,11-13,15H,4-10,14H2,1H3
InChIKeyWDIJYIAACRHDQC-UHFFFAOYSA-N
MW399.45 g/mol
LogP1.87
Rot. Bonds5

About [4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone

[4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone (PubChem CID 133341758) has the molecular formula C20H25N5O4 and a molecular weight of 399.45 g/mol. Its IUPAC name is [4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone
PubChem CID133341758
Molecular FormulaC20H25N5O4
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name[4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone
SMILESCn1cc(CC2CCN(c3ccc(C(=O)N4CCOCC4)cc3[N+](=O)[O-])C2)cn1
InChIInChI=1S/C20H25N5O4/c1-22-13-16(12-21-22)10-15-4-5-24(14-15)18-3-2-17(11-19(18)25(27)28)20(26)23-6-8-29-9-7-23/h2-3,11-13,15H,4-10,14H2,1H3
InChIKeyWDIJYIAACRHDQC-UHFFFAOYSA-N
XLogP1.87
TPSA93.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-methyl-4-[[1-[2-nitro-4-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]pyrazole
CID 133341878
[4-[4-[(3,4-difluorophenyl)methyl]piperidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133480607
[4-[2-(1-methylpyrazol-4-yl)ethylamino]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133271042
[4-(3,5-dimethylpiperidin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 78777281
4-[[1-(2-fluoro-4-nitrophenyl)pyrrolidin-3-yl]methyl]-1-methylpyrazole
CID 133341896
morpholin-4-yl-[3-nitro-4-(4-propyl-1,4-diazepan-1-yl)phenyl]methanone
CID 133322486
[4-(4-but-3-ynylpiperazin-1-yl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133453751
morpholin-4-yl-[3-nitro-4-[3-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]phenyl]methanone
CID 133448975
2,3-dihydro-1,4-benzodioxin-6-yl-[1-(4-morpholin-4-yl-3-nitrobenzoyl)piperidin-4-yl]methanone
CID 16606399
[4-[4-(4-fluorophenoxy)piperidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone
CID 133345844
[4-(methylaminomethyl)piperidin-1-yl]-(3-nitro-4-pyrrolidin-1-ylphenyl)methanone;hydrochloride
CID 119543965
4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 64597940

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone?
The IUPAC name of [4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone (CID 133341758) is [4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone is Cn1cc(CC2CCN(c3ccc(C(=O)N4CCOCC4)cc3[N+](=O)[O-])C2)cn1.
What is the InChIKey of [4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone?
The InChIKey is WDIJYIAACRHDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O4/c1-22-13-16(12-21-22)10-15-4-5-24(14-15)18-3-2-17(11-19(18)25(27)28)20(26)23-6-8-29-9-7-23/h2-3,11-13,15H,4-10,14H2,1H3.
What are the key properties of [4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone?
[4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone has a molecular weight of 399.45 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(1-methylpyrazol-4-yl)methyl]pyrrolidin-1-yl]-3-nitrophenyl]-morpholin-4-ylmethanone is sourced from PubChem (CID 133341758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).