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

C19H17Cl2N5O3 — CID 16960619

IUPACN-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(ethylamino)-3-nitrobenzamide
SMILESCCNc1ccc(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17Cl2N5O3/c1-2-22-16-6-4-12(9-17(16)26(28)29)19(27)24-18-7-8-23-25(18)11-13-3-5-14(20)10-15(13)21/h3-10,22H,2,11H2,1H3,(H,24,27)
InChIKeyWQLCSXIMSQROFR-UHFFFAOYSA-N
MW434.28 g/mol
LogP4.83
Rot. Bonds7

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

N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(ethylamino)-3-nitrobenzamide (PubChem CID 16960619) has the molecular formula C19H17Cl2N5O3 and a molecular weight of 434.28 g/mol. Its IUPAC name is N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(ethylamino)-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(ethylamino)-3-nitrobenzamide
PubChem CID16960619
Molecular FormulaC19H17Cl2N5O3
Molecular Weight434.28 g/mol
Exact Mass433.07
IUPAC NameN-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(ethylamino)-3-nitrobenzamide
SMILESCCNc1ccc(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C19H17Cl2N5O3/c1-2-22-16-6-4-12(9-17(16)26(28)29)19(27)24-18-7-8-23-25(18)11-13-3-5-14(20)10-15(13)21/h3-10,22H,2,11H2,1H3,(H,24,27)
InChIKeyWQLCSXIMSQROFR-UHFFFAOYSA-N
XLogP4.83
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.28
LogP ≤ 54.83
H-Bond Donors ≤ 52
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

N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-morpholin-4-yl-3-nitrobenzamide
CID 99160667
N-[2-[(2-fluorophenyl)methyl]pyrazol-3-yl]-4-(2-methoxyethylamino)-3-nitrobenzamide
CID 86894060
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-6-methyl-1-(2-nitrophenyl)-4-oxopyridazine-3-carboxamide
CID 55435436
N-[2-[(2-bromophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
CID 18102449
N-[2-[(4-bromophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
CID 27831565
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
CID 19345270
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-(propan-2-ylsulfamoyl)benzamide
CID 16601749
2-chloro-N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4,5-difluorobenzamide
CID 55435501
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxy-3-nitrobenzamide
CID 19337178
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]pyrazine-2-carboxamide
CID 16567956
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2,4,5-trimethoxybenzamide
CID 55435526
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-2-methoxyacetamide
CID 47020457

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(ethylamino)-3-nitrobenzamide?
The IUPAC name of N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(ethylamino)-3-nitrobenzamide (CID 16960619) is N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(ethylamino)-3-nitrobenzamide.
What is the SMILES notation for N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(ethylamino)-3-nitrobenzamide?
The canonical SMILES for N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(ethylamino)-3-nitrobenzamide is CCNc1ccc(C(=O)Nc2ccnn2Cc2ccc(Cl)cc2Cl)cc1[N+](=O)[O-].
What is the InChIKey of N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(ethylamino)-3-nitrobenzamide?
The InChIKey is WQLCSXIMSQROFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N5O3/c1-2-22-16-6-4-12(9-17(16)26(28)29)19(27)24-18-7-8-23-25(18)11-13-3-5-14(20)10-15(13)21/h3-10,22H,2,11H2,1H3,(H,24,27).
What are the key properties of N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(ethylamino)-3-nitrobenzamide?
N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(ethylamino)-3-nitrobenzamide has a molecular weight of 434.28 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-(ethylamino)-3-nitrobenzamide is sourced from PubChem (CID 16960619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).