[2-(4-chlorophenyl)morpholin-4-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone

C23H23ClN4O4 — CID 55948018

IUPAC[2-(4-chlorophenyl)morpholin-4-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone
SMILESCc1nn(Cc2ccc(C(=O)N3CCOC(c4ccc(Cl)cc4)C3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C23H23ClN4O4/c1-15-22(28(30)31)16(2)27(25-15)13-17-3-5-19(6-4-17)23(29)26-11-12-32-21(14-26)18-7-9-20(24)10-8-18/h3-10,21H,11-14H2,1-2H3
InChIKeyISIFXCBTAPQDPJ-UHFFFAOYSA-N
MW454.91 g/mol
LogP4.32
Rot. Bonds5

About [2-(4-chlorophenyl)morpholin-4-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone

[2-(4-chlorophenyl)morpholin-4-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone (PubChem CID 55948018) has the molecular formula C23H23ClN4O4 and a molecular weight of 454.91 g/mol. Its IUPAC name is [2-(4-chlorophenyl)morpholin-4-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone.

Molecular Properties

Compound Name[2-(4-chlorophenyl)morpholin-4-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone
PubChem CID55948018
Molecular FormulaC23H23ClN4O4
Molecular Weight454.91 g/mol
Exact Mass454.14
IUPAC Name[2-(4-chlorophenyl)morpholin-4-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone
SMILESCc1nn(Cc2ccc(C(=O)N3CCOC(c4ccc(Cl)cc4)C3)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C23H23ClN4O4/c1-15-22(28(30)31)16(2)27(25-15)13-17-3-5-19(6-4-17)23(29)26-11-12-32-21(14-26)18-7-9-20(24)10-8-18/h3-10,21H,11-14H2,1-2H3
InChIKeyISIFXCBTAPQDPJ-UHFFFAOYSA-N
XLogP4.32
TPSA90.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.91
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone
CID 9225577
[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 39566627
[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 9269248
2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-1-pyrrolidin-1-ylethanone
CID 31428172
1-[2-[4-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]piperazin-1-yl]-2-oxoethyl]pyrrolidine-2,5-dione
CID 55825758
[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-[2-(4-fluorophenyl)morpholin-4-yl]methanone
CID 55564176
[2-(4-chlorophenyl)morpholin-4-yl]-[4-(phenoxymethyl)phenyl]methanone
CID 55947511
[2-(3,5-dichlorophenyl)morpholin-4-yl]-(4-methyl-3-nitrophenyl)methanone
CID 121134505
[2-(3,5-dichlorophenyl)morpholin-4-yl]-(4-nitrophenyl)methanone
CID 121134485
methyl 3-[2-(4-chlorophenyl)morpholine-4-carbonyl]-5-nitrobenzoate
CID 55947888
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1S,5R,6R)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-N-methylbenzamide
CID 99810174
N-(5-chloro-2-pyridinyl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 34136566

Frequently Asked Questions

What is the IUPAC name of [2-(4-chlorophenyl)morpholin-4-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone?
The IUPAC name of [2-(4-chlorophenyl)morpholin-4-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone (CID 55948018) is [2-(4-chlorophenyl)morpholin-4-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone.
What is the SMILES notation for [2-(4-chlorophenyl)morpholin-4-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone?
The canonical SMILES for [2-(4-chlorophenyl)morpholin-4-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone is Cc1nn(Cc2ccc(C(=O)N3CCOC(c4ccc(Cl)cc4)C3)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of [2-(4-chlorophenyl)morpholin-4-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone?
The InChIKey is ISIFXCBTAPQDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O4/c1-15-22(28(30)31)16(2)27(25-15)13-17-3-5-19(6-4-17)23(29)26-11-12-32-21(14-26)18-7-9-20(24)10-8-18/h3-10,21H,11-14H2,1-2H3.
What are the key properties of [2-(4-chlorophenyl)morpholin-4-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone?
[2-(4-chlorophenyl)morpholin-4-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone has a molecular weight of 454.91 g/mol, XLogP of 4.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chlorophenyl)morpholin-4-yl]-[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]phenyl]methanone is sourced from PubChem (CID 55948018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).