N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide

C17H12Cl2N4O3 — CID 1225458

IUPACN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide
SMILESO=C(Nc1cnn(Cc2c(Cl)cccc2Cl)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12Cl2N4O3/c18-15-2-1-3-16(19)14(15)10-22-9-12(8-20-22)21-17(24)11-4-6-13(7-5-11)23(25)26/h1-9H,10H2,(H,21,24)
InChIKeyKGEUFHCMMOTZMI-UHFFFAOYSA-N
MW391.21 g/mol
LogP4.40
Rot. Bonds5

About N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide

N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide (PubChem CID 1225458) has the molecular formula C17H12Cl2N4O3 and a molecular weight of 391.21 g/mol. Its IUPAC name is N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide
PubChem CID1225458
Molecular FormulaC17H12Cl2N4O3
Molecular Weight391.21 g/mol
Exact Mass390.03
IUPAC NameN-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide
SMILESO=C(Nc1cnn(Cc2c(Cl)cccc2Cl)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H12Cl2N4O3/c18-15-2-1-3-16(19)14(15)10-22-9-12(8-20-22)21-17(24)11-4-6-13(7-5-11)23(25)26/h1-9H,10H2,(H,21,24)
InChIKeyKGEUFHCMMOTZMI-UHFFFAOYSA-N
XLogP4.40
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 54.40
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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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide?
The IUPAC name of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide (CID 1225458) is N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide?
The canonical SMILES for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide is O=C(Nc1cnn(Cc2c(Cl)cccc2Cl)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide?
The InChIKey is KGEUFHCMMOTZMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2N4O3/c18-15-2-1-3-16(19)14(15)10-22-9-12(8-20-22)21-17(24)11-4-6-13(7-5-11)23(25)26/h1-9H,10H2,(H,21,24).
What are the key properties of N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide?
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide has a molecular weight of 391.21 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-4-yl]-4-nitrobenzamide is sourced from PubChem (CID 1225458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).