N-[(2-chloro-5-nitrophenyl)methyl]-1-[(2-chlorophenyl)methyl]-N-methylpyrazole-4-carboxamide

C19H16Cl2N4O3 — CID 134016077

IUPACN-[(2-chloro-5-nitrophenyl)methyl]-1-[(2-chlorophenyl)methyl]-N-methylpyrazole-4-carboxamide
SMILESCN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)c1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C19H16Cl2N4O3/c1-23(10-14-8-16(25(27)28)6-7-18(14)21)19(26)15-9-22-24(12-15)11-13-4-2-3-5-17(13)20/h2-9,12H,10-11H2,1H3
InChIKeyHBZQQVIMPXKAKG-UHFFFAOYSA-N
MW419.27 g/mol
LogP4.42
Rot. Bonds6

About N-[(2-chloro-5-nitrophenyl)methyl]-1-[(2-chlorophenyl)methyl]-N-methylpyrazole-4-carboxamide

N-[(2-chloro-5-nitrophenyl)methyl]-1-[(2-chlorophenyl)methyl]-N-methylpyrazole-4-carboxamide (PubChem CID 134016077) has the molecular formula C19H16Cl2N4O3 and a molecular weight of 419.27 g/mol. Its IUPAC name is N-[(2-chloro-5-nitrophenyl)methyl]-1-[(2-chlorophenyl)methyl]-N-methylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2-chloro-5-nitrophenyl)methyl]-1-[(2-chlorophenyl)methyl]-N-methylpyrazole-4-carboxamide
PubChem CID134016077
Molecular FormulaC19H16Cl2N4O3
Molecular Weight419.27 g/mol
Exact Mass418.06
IUPAC NameN-[(2-chloro-5-nitrophenyl)methyl]-1-[(2-chlorophenyl)methyl]-N-methylpyrazole-4-carboxamide
SMILESCN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)c1cnn(Cc2ccccc2Cl)c1
InChIInChI=1S/C19H16Cl2N4O3/c1-23(10-14-8-16(25(27)28)6-7-18(14)21)19(26)15-9-22-24(12-15)11-13-4-2-3-5-17(13)20/h2-9,12H,10-11H2,1H3
InChIKeyHBZQQVIMPXKAKG-UHFFFAOYSA-N
XLogP4.42
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.27
LogP ≤ 54.42
H-Bond Donors ≤ 50
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

1-[(2-chlorophenyl)methyl]-N-(2-methyl-5-nitrophenyl)pyrazole-4-carboxamide
CID 25299297
1-[(2-chlorophenyl)methyl]-N-methyl-N-[(3-methylthiophen-2-yl)methyl]pyrazole-4-carboxamide
CID 51272609
1-[(2-chlorophenyl)methyl]-N-(furan-2-ylmethyl)-N-methylpyrazole-4-carboxamide
CID 38077636
1-[(2-chloro-5-nitrophenyl)methyl]-4-nitropyrazole
CID 43169178
1-[(2-chlorophenyl)methyl]-N-[2-(3,4-dichloroanilino)-2-oxoethyl]-N-methylpyrazole-4-carboxamide
CID 34391952
N-(3-amino-2,2-dimethylpropyl)-1-[(2-chlorophenyl)methyl]-N-methylpyrazole-4-carboxamide
CID 119656188
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 27146910
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-4-methylsulfanylbenzamide
CID 86914869
N-[(2-chloro-5-nitrophenyl)methyl]-N,4-dimethyl-3-nitrobenzamide
CID 51258327
N-[(2-chloro-5-nitrophenyl)methyl]-3,4-dimethoxy-N-methylbenzamide
CID 51268613
N-(1-aminopropan-2-yl)-1-[(2-chlorophenyl)methyl]-N-methylpyrazole-4-carboxamide;hydrochloride
CID 119584478
N-[(2-chlorophenyl)methyl]-N,4-dimethyl-3,5-dinitrobenzamide
CID 27773993

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-1-[(2-chlorophenyl)methyl]-N-methylpyrazole-4-carboxamide?
The IUPAC name of N-[(2-chloro-5-nitrophenyl)methyl]-1-[(2-chlorophenyl)methyl]-N-methylpyrazole-4-carboxamide (CID 134016077) is N-[(2-chloro-5-nitrophenyl)methyl]-1-[(2-chlorophenyl)methyl]-N-methylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(2-chloro-5-nitrophenyl)methyl]-1-[(2-chlorophenyl)methyl]-N-methylpyrazole-4-carboxamide?
The canonical SMILES for N-[(2-chloro-5-nitrophenyl)methyl]-1-[(2-chlorophenyl)methyl]-N-methylpyrazole-4-carboxamide is CN(Cc1cc([N+](=O)[O-])ccc1Cl)C(=O)c1cnn(Cc2ccccc2Cl)c1.
What is the InChIKey of N-[(2-chloro-5-nitrophenyl)methyl]-1-[(2-chlorophenyl)methyl]-N-methylpyrazole-4-carboxamide?
The InChIKey is HBZQQVIMPXKAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl2N4O3/c1-23(10-14-8-16(25(27)28)6-7-18(14)21)19(26)15-9-22-24(12-15)11-13-4-2-3-5-17(13)20/h2-9,12H,10-11H2,1H3.
What are the key properties of N-[(2-chloro-5-nitrophenyl)methyl]-1-[(2-chlorophenyl)methyl]-N-methylpyrazole-4-carboxamide?
N-[(2-chloro-5-nitrophenyl)methyl]-1-[(2-chlorophenyl)methyl]-N-methylpyrazole-4-carboxamide has a molecular weight of 419.27 g/mol, XLogP of 4.42, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-nitrophenyl)methyl]-1-[(2-chlorophenyl)methyl]-N-methylpyrazole-4-carboxamide is sourced from PubChem (CID 134016077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).