N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-dinitrobenzamide

C17H11Cl2N5O5 — CID 19407002

IUPACN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-dinitrobenzamide
SMILESO=C(Nc1ccn(Cc2c(Cl)cccc2Cl)n1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H11Cl2N5O5/c18-14-2-1-3-15(19)13(14)9-22-5-4-16(21-22)20-17(25)10-6-11(23(26)27)8-12(7-10)24(28)29/h1-8H,9H2,(H,20,21,25)
InChIKeyULXXDPLSTLWHEC-UHFFFAOYSA-N
MW436.21 g/mol
LogP4.31
Rot. Bonds6

About N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-dinitrobenzamide

N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-dinitrobenzamide (PubChem CID 19407002) has the molecular formula C17H11Cl2N5O5 and a molecular weight of 436.21 g/mol. Its IUPAC name is N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-dinitrobenzamide
PubChem CID19407002
Molecular FormulaC17H11Cl2N5O5
Molecular Weight436.21 g/mol
Exact Mass435.01
IUPAC NameN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-dinitrobenzamide
SMILESO=C(Nc1ccn(Cc2c(Cl)cccc2Cl)n1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H11Cl2N5O5/c18-14-2-1-3-15(19)13(14)9-22-5-4-16(21-22)20-17(25)10-6-11(23(26)27)8-12(7-10)24(28)29/h1-8H,9H2,(H,20,21,25)
InChIKeyULXXDPLSTLWHEC-UHFFFAOYSA-N
XLogP4.31
TPSA133.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.21
LogP ≤ 54.31
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-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 19407162
3,5-dinitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286430
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19276880
3-nitro-N-[1-[(2,3,5,6-tetrafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286417
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 19406942
4-bromo-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803387
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3-(trifluoromethyl)benzamide
CID 19407133
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 17285370
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-4-methoxy-3-nitrobenzamide
CID 19285650
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-5-methyl-4-[(3-nitropyrazol-1-yl)methyl]-1,2-oxazole-3-carboxamide
CID 19442744
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-oxopropanamide
CID 19407145
4-chloro-N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-5-nitro-1H-pyrazole-3-carboxamide
CID 135803586

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-dinitrobenzamide?
The IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-dinitrobenzamide (CID 19407002) is N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-dinitrobenzamide is O=C(Nc1ccn(Cc2c(Cl)cccc2Cl)n1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-dinitrobenzamide?
The InChIKey is ULXXDPLSTLWHEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11Cl2N5O5/c18-14-2-1-3-15(19)13(14)9-22-5-4-16(21-22)20-17(25)10-6-11(23(26)27)8-12(7-10)24(28)29/h1-8H,9H2,(H,20,21,25).
What are the key properties of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-dinitrobenzamide?
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-dinitrobenzamide has a molecular weight of 436.21 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-dinitrobenzamide is sourced from PubChem (CID 19407002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).