N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide

C17H13ClN4O3 — CID 19406942

IUPACN-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
SMILESO=C(Nc1ccn(Cc2cccc(Cl)c2)n1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13ClN4O3/c18-14-3-1-2-12(10-14)11-21-9-8-16(20-21)19-17(23)13-4-6-15(7-5-13)22(24)25/h1-10H,11H2,(H,19,20,23)
InChIKeyUBDPLXDFSNYQRO-UHFFFAOYSA-N
MW356.77 g/mol
LogP3.75
Rot. Bonds5

About N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide

N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide (PubChem CID 19406942) has the molecular formula C17H13ClN4O3 and a molecular weight of 356.77 g/mol. Its IUPAC name is N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
PubChem CID19406942
Molecular FormulaC17H13ClN4O3
Molecular Weight356.77 g/mol
Exact Mass356.07
IUPAC NameN-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
SMILESO=C(Nc1ccn(Cc2cccc(Cl)c2)n1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C17H13ClN4O3/c18-14-3-1-2-12(10-14)11-21-9-8-16(20-21)19-17(23)13-4-6-15(7-5-13)22(24)25/h1-10H,11H2,(H,19,20,23)
InChIKeyUBDPLXDFSNYQRO-UHFFFAOYSA-N
XLogP3.75
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.77
LogP ≤ 53.75
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

N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 17285370
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
CID 19403098
4-bromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19403078
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 19407162
N-(1-benzylpyrazol-3-yl)-3-chlorobenzamide
CID 2991624
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-3,5-dinitrobenzamide
CID 19407002
4-[(2-bromophenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19403091
N-(1-benzylpyrazol-3-yl)-4-[(3-chlorophenoxy)methyl]benzamide
CID 19286274
4,5-dibromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-1H-pyrazole-3-carboxamide
CID 19508570
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-phenylpropanamide
CID 19403070
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(2,2,2-trifluoroethoxy)benzamide
CID 19403194
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538873

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide?
The IUPAC name of N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide (CID 19406942) is N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide?
The canonical SMILES for N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide is O=C(Nc1ccn(Cc2cccc(Cl)c2)n1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide?
The InChIKey is UBDPLXDFSNYQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O3/c18-14-3-1-2-12(10-14)11-21-9-8-16(20-21)19-17(23)13-4-6-15(7-5-13)22(24)25/h1-10H,11H2,(H,19,20,23).
What are the key properties of N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide?
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide has a molecular weight of 356.77 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide is sourced from PubChem (CID 19406942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).