N-[1-(2-chlorophenyl)ethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide

C21H21ClN4O3 — CID 55383344

IUPACN-[1-(2-chlorophenyl)ethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
SMILESCc1nn(Cc2ccc(C(=O)NC(C)c3ccccc3Cl)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C21H21ClN4O3/c1-13(18-6-4-5-7-19(18)22)23-21(27)17-10-8-16(9-11-17)12-25-15(3)20(26(28)29)14(2)24-25/h4-11,13H,12H2,1-3H3,(H,23,27)
InChIKeyKKRRUCMTAAEKGE-UHFFFAOYSA-N
MW412.88 g/mol
LogP4.60
Rot. Bonds6

About N-[1-(2-chlorophenyl)ethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide

N-[1-(2-chlorophenyl)ethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide (PubChem CID 55383344) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is N-[1-(2-chlorophenyl)ethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[1-(2-chlorophenyl)ethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
PubChem CID55383344
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC NameN-[1-(2-chlorophenyl)ethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
SMILESCc1nn(Cc2ccc(C(=O)NC(C)c3ccccc3Cl)cc2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C21H21ClN4O3/c1-13(18-6-4-5-7-19(18)22)23-21(27)17-10-8-16(9-11-17)12-25-15(3)20(26(28)29)14(2)24-25/h4-11,13H,12H2,1-3H3,(H,23,27)
InChIKeyKKRRUCMTAAEKGE-UHFFFAOYSA-N
XLogP4.60
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-ethylphenyl)ethyl]benzamide
CID 46520354
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]benzamide
CID 19467184
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[(1S)-1-(furan-2-yl)ethyl]benzamide
CID 9482200
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzohydrazide
CID 844330
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19335845
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19337732
[(2S)-2-[[4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzoyl]amino]-2-phenylethyl]-dimethylazanium
CID 8937888
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-prop-2-ynylbenzamide
CID 27741139
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N',N'-dimethylbenzohydrazide
CID 9180395
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-iodophenyl)benzamide
CID 29201968
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-propylbenzamide
CID 17412268
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-(2-hydroxyethyl)benzamide
CID 78816601

Frequently Asked Questions

What is the IUPAC name of N-[1-(2-chlorophenyl)ethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
The IUPAC name of N-[1-(2-chlorophenyl)ethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide (CID 55383344) is N-[1-(2-chlorophenyl)ethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide.
What is the SMILES notation for N-[1-(2-chlorophenyl)ethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
The canonical SMILES for N-[1-(2-chlorophenyl)ethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide is Cc1nn(Cc2ccc(C(=O)NC(C)c3ccccc3Cl)cc2)c(C)c1[N+](=O)[O-].
What is the InChIKey of N-[1-(2-chlorophenyl)ethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
The InChIKey is KKRRUCMTAAEKGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-13(18-6-4-5-7-19(18)22)23-21(27)17-10-8-16(9-11-17)12-25-15(3)20(26(28)29)14(2)24-25/h4-11,13H,12H2,1-3H3,(H,23,27).
What are the key properties of N-[1-(2-chlorophenyl)ethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide?
N-[1-(2-chlorophenyl)ethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide has a molecular weight of 412.88 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2-chlorophenyl)ethyl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide is sourced from PubChem (CID 55383344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).