[5-(2-fluoro-4-nitrophenoxy)-4-methyl-1-phenylpyrazol-3-yl]-morpholin-4-ylmethanone

C21H19FN4O5 — CID 42812056

IUPAC[5-(2-fluoro-4-nitrophenoxy)-4-methyl-1-phenylpyrazol-3-yl]-morpholin-4-ylmethanone
SMILESCc1c(C(=O)N2CCOCC2)nn(-c2ccccc2)c1Oc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C21H19FN4O5/c1-14-19(20(27)24-9-11-30-12-10-24)23-25(15-5-3-2-4-6-15)21(14)31-18-8-7-16(26(28)29)13-17(18)22/h2-8,13H,9-12H2,1H3
InChIKeyKAOMBOMDLJRSET-UHFFFAOYSA-N
MW426.40 g/mol
LogP3.49
Rot. Bonds5

About [5-(2-fluoro-4-nitrophenoxy)-4-methyl-1-phenylpyrazol-3-yl]-morpholin-4-ylmethanone

[5-(2-fluoro-4-nitrophenoxy)-4-methyl-1-phenylpyrazol-3-yl]-morpholin-4-ylmethanone (PubChem CID 42812056) has the molecular formula C21H19FN4O5 and a molecular weight of 426.40 g/mol. Its IUPAC name is [5-(2-fluoro-4-nitrophenoxy)-4-methyl-1-phenylpyrazol-3-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[5-(2-fluoro-4-nitrophenoxy)-4-methyl-1-phenylpyrazol-3-yl]-morpholin-4-ylmethanone
PubChem CID42812056
Molecular FormulaC21H19FN4O5
Molecular Weight426.40 g/mol
Exact Mass426.13
IUPAC Name[5-(2-fluoro-4-nitrophenoxy)-4-methyl-1-phenylpyrazol-3-yl]-morpholin-4-ylmethanone
SMILESCc1c(C(=O)N2CCOCC2)nn(-c2ccccc2)c1Oc1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C21H19FN4O5/c1-14-19(20(27)24-9-11-30-12-10-24)23-25(15-5-3-2-4-6-15)21(14)31-18-8-7-16(26(28)29)13-17(18)22/h2-8,13H,9-12H2,1H3
InChIKeyKAOMBOMDLJRSET-UHFFFAOYSA-N
XLogP3.49
TPSA99.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 53.49
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-(3-chlorophenyl)-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone
CID 83276455
2-[1-(4-chlorophenyl)-4-methyl-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-N-(2-methylpropyl)-5-nitrobenzenesulfonamide
CID 91633501
N-[(2R)-butan-2-yl]-2-[4-methyl-1-(4-methylphenyl)-3-(morpholine-4-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide
CID 98371110
4-methyl-N-(3-methylphenyl)-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-1-phenylpyrazole-3-carboxamide
CID 83277178
5-(2-fluoro-4-nitrophenoxy)-1-(4-fluorophenyl)-N-(furan-2-ylmethyl)-4-methylpyrazole-3-carboxamide
CID 91634633
[1-tert-butyl-4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)pyrazol-3-yl]-morpholin-4-ylmethanone
CID 83286080
N-[(2R)-butan-2-yl]-2-[1-(4-fluorophenyl)-4-methyl-3-(pyrrolidine-1-carbonyl)pyrazol-5-yl]oxy-5-nitrobenzenesulfonamide
CID 98405073
4-methyl-5-(2-morpholin-4-ylsulfonyl-4-nitrophenoxy)-N-(oxolan-2-ylmethyl)-1-phenylpyrazole-3-carboxamide
CID 71959586
N-[(2R)-butan-2-yl]-2-[4-methyl-3-(morpholine-4-carbonyl)-1-propan-2-ylpyrazol-5-yl]oxy-5-nitrobenzenesulfonamide
CID 97473362
4-methyl-N-(2-methylpropyl)-5-[2-(2-methylpropylsulfamoyl)-4-nitrophenoxy]-1-phenylpyrazole-3-carboxamide
CID 83286209
3-[5-(2-fluorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]-1-morpholin-4-ylpropan-1-one
CID 46043113
5-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-nitrophenoxy]-4-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1-phenylpyrazole-3-carboxamide
CID 98441978

Frequently Asked Questions

What is the IUPAC name of [5-(2-fluoro-4-nitrophenoxy)-4-methyl-1-phenylpyrazol-3-yl]-morpholin-4-ylmethanone?
The IUPAC name of [5-(2-fluoro-4-nitrophenoxy)-4-methyl-1-phenylpyrazol-3-yl]-morpholin-4-ylmethanone (CID 42812056) is [5-(2-fluoro-4-nitrophenoxy)-4-methyl-1-phenylpyrazol-3-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [5-(2-fluoro-4-nitrophenoxy)-4-methyl-1-phenylpyrazol-3-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [5-(2-fluoro-4-nitrophenoxy)-4-methyl-1-phenylpyrazol-3-yl]-morpholin-4-ylmethanone is Cc1c(C(=O)N2CCOCC2)nn(-c2ccccc2)c1Oc1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of [5-(2-fluoro-4-nitrophenoxy)-4-methyl-1-phenylpyrazol-3-yl]-morpholin-4-ylmethanone?
The InChIKey is KAOMBOMDLJRSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O5/c1-14-19(20(27)24-9-11-30-12-10-24)23-25(15-5-3-2-4-6-15)21(14)31-18-8-7-16(26(28)29)13-17(18)22/h2-8,13H,9-12H2,1H3.
What are the key properties of [5-(2-fluoro-4-nitrophenoxy)-4-methyl-1-phenylpyrazol-3-yl]-morpholin-4-ylmethanone?
[5-(2-fluoro-4-nitrophenoxy)-4-methyl-1-phenylpyrazol-3-yl]-morpholin-4-ylmethanone has a molecular weight of 426.40 g/mol, XLogP of 3.49, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2-fluoro-4-nitrophenoxy)-4-methyl-1-phenylpyrazol-3-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 42812056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).