2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide

C22H24ClN5O3 — CID 78830728

IUPAC2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
SMILESCc1ccc(-n2nc(C)c(NC(=O)CN(C)Cc3cc([N+](=O)[O-])ccc3Cl)c2C)cc1
InChIInChI=1S/C22H24ClN5O3/c1-14-5-7-18(8-6-14)27-16(3)22(15(2)25-27)24-21(29)13-26(4)12-17-11-19(28(30)31)9-10-20(17)23/h5-11H,12-13H2,1-4H3,(H,24,29)
InChIKeyDYCZDIIACGOPKA-UHFFFAOYSA-N
MW441.92 g/mol
LogP4.43
Rot. Bonds7

About 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide

2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide (PubChem CID 78830728) has the molecular formula C22H24ClN5O3 and a molecular weight of 441.92 g/mol. Its IUPAC name is 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide.

Molecular Properties

Compound Name2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
PubChem CID78830728
Molecular FormulaC22H24ClN5O3
Molecular Weight441.92 g/mol
Exact Mass441.16
IUPAC Name2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide
SMILESCc1ccc(-n2nc(C)c(NC(=O)CN(C)Cc3cc([N+](=O)[O-])ccc3Cl)c2C)cc1
InChIInChI=1S/C22H24ClN5O3/c1-14-5-7-18(8-6-14)27-16(3)22(15(2)25-27)24-21(29)13-26(4)12-17-11-19(28(30)31)9-10-20(17)23/h5-11H,12-13H2,1-4H3,(H,24,29)
InChIKeyDYCZDIIACGOPKA-UHFFFAOYSA-N
XLogP4.43
TPSA93.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.92
LogP ≤ 54.43
H-Bond Donors ≤ 51
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

2-[(2-chlorophenyl)methyl-methylamino]-N-(2-methyl-5-nitrophenyl)acetamide
CID 9057976
2-[[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]amino]-N-[(4-methylphenyl)methyl]benzamide
CID 16961179
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-dimethylacetamide
CID 43216548
N-(1,3-benzodioxol-5-yl)-2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetamide
CID 17412169
N'-[2-[(2-chloro-5-nitrophenyl)methyl-methylamino]acetyl]-2-(4-methyl-1,3-thiazol-2-yl)acetohydrazide
CID 24682260
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N,N-diethylacetamide
CID 60704014
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]ethanol
CID 60960383
2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 32517550
N-(2-chloro-4-nitrophenyl)-2-[methyl-[(5-methyl-1H-pyrazol-4-yl)methyl]amino]acetamide
CID 126829500
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[methyl-[(5-methylfuran-2-yl)methyl]amino]acetamide
CID 9102498
N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-2-methyl-5-nitrobenzenesulfonamide
CID 25342534
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]acetamide
CID 71866107

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide?
The IUPAC name of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide (CID 78830728) is 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide.
What is the SMILES notation for 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide?
The canonical SMILES for 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide is Cc1ccc(-n2nc(C)c(NC(=O)CN(C)Cc3cc([N+](=O)[O-])ccc3Cl)c2C)cc1.
What is the InChIKey of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide?
The InChIKey is DYCZDIIACGOPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5O3/c1-14-5-7-18(8-6-14)27-16(3)22(15(2)25-27)24-21(29)13-26(4)12-17-11-19(28(30)31)9-10-20(17)23/h5-11H,12-13H2,1-4H3,(H,24,29).
What are the key properties of 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide?
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide has a molecular weight of 441.92 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]acetamide is sourced from PubChem (CID 78830728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).