N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-morpholin-4-yl-3-nitrobenzamide

C21H19Cl2N5O4 — CID 99160667

IUPACN-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESO=C(Nc1ccnn1Cc1ccc(Cl)cc1Cl)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H19Cl2N5O4/c22-16-3-1-15(17(23)12-16)13-27-20(5-6-24-27)25-21(29)14-2-4-18(19(11-14)28(30)31)26-7-9-32-10-8-26/h1-6,11-12H,7-10,13H2,(H,25,29)
InChIKeyNSSPJUFSFOUBHF-UHFFFAOYSA-N
MW476.32 g/mol
LogP4.24
Rot. Bonds6

About N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-morpholin-4-yl-3-nitrobenzamide

N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-morpholin-4-yl-3-nitrobenzamide (PubChem CID 99160667) has the molecular formula C21H19Cl2N5O4 and a molecular weight of 476.32 g/mol. Its IUPAC name is N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-morpholin-4-yl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-morpholin-4-yl-3-nitrobenzamide
PubChem CID99160667
Molecular FormulaC21H19Cl2N5O4
Molecular Weight476.32 g/mol
Exact Mass475.08
IUPAC NameN-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-morpholin-4-yl-3-nitrobenzamide
SMILESO=C(Nc1ccnn1Cc1ccc(Cl)cc1Cl)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C21H19Cl2N5O4/c22-16-3-1-15(17(23)12-16)13-27-20(5-6-24-27)25-21(29)14-2-4-18(19(11-14)28(30)31)26-7-9-32-10-8-26/h1-6,11-12H,7-10,13H2,(H,25,29)
InChIKeyNSSPJUFSFOUBHF-UHFFFAOYSA-N
XLogP4.24
TPSA102.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.32
LogP ≤ 54.24
H-Bond Donors ≤ 51
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

N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(ethylamino)-3-nitrobenzamide
CID 16960619
4-morpholin-4-yl-3-nitro-N-(2,4,5-trichlorophenyl)benzamide
CID 2981236
4-morpholin-4-yl-3-nitro-N-pyrimidin-2-ylbenzamide
CID 23931407
N-(3-chloro-4-methylphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2903047
N-(2-chloro-4-nitrophenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 7339768
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]oxane-4-carboxamide
CID 51248287
N-(4-chloro-2,5-dimethoxyphenyl)-4-morpholin-4-yl-3-nitrobenzamide
CID 2979765
4-morpholin-4-yl-3-nitro-N-(2-nitrophenyl)benzamide
CID 4089078
N-[4-(4-acetylpiperazin-1-yl)-3-chlorophenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17118026
N-[3-[(2-chlorobenzoyl)amino]phenyl]-4-morpholin-4-yl-3-nitrobenzamide
CID 17117691
N-ethyl-4-morpholin-4-yl-3-nitrobenzamide
CID 18162145
3-nitro-N-(2-propan-2-ylpyrazol-3-yl)-4-pyrrolidin-1-ylbenzamide
CID 30182851

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-morpholin-4-yl-3-nitrobenzamide?
The IUPAC name of N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-morpholin-4-yl-3-nitrobenzamide (CID 99160667) is N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-morpholin-4-yl-3-nitrobenzamide.
What is the SMILES notation for N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-morpholin-4-yl-3-nitrobenzamide?
The canonical SMILES for N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-morpholin-4-yl-3-nitrobenzamide is O=C(Nc1ccnn1Cc1ccc(Cl)cc1Cl)c1ccc(N2CCOCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-morpholin-4-yl-3-nitrobenzamide?
The InChIKey is NSSPJUFSFOUBHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O4/c22-16-3-1-15(17(23)12-16)13-27-20(5-6-24-27)25-21(29)14-2-4-18(19(11-14)28(30)31)26-7-9-32-10-8-26/h1-6,11-12H,7-10,13H2,(H,25,29).
What are the key properties of N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-morpholin-4-yl-3-nitrobenzamide?
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-morpholin-4-yl-3-nitrobenzamide has a molecular weight of 476.32 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-morpholin-4-yl-3-nitrobenzamide is sourced from PubChem (CID 99160667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).