N-(1-benzylpyrazol-4-yl)-4-chloro-3-nitrobenzamide

C17H13ClN4O3 — CID 19397600

IUPACN-(1-benzylpyrazol-4-yl)-4-chloro-3-nitrobenzamide
SMILESO=C(Nc1cnn(Cc2ccccc2)c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13ClN4O3/c18-15-7-6-13(8-16(15)22(24)25)17(23)20-14-9-19-21(11-14)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,20,23)
InChIKeyJKNZCLBPKMUALX-UHFFFAOYSA-N
MW356.77 g/mol
LogP3.75
Rot. Bonds5

About N-(1-benzylpyrazol-4-yl)-4-chloro-3-nitrobenzamide

N-(1-benzylpyrazol-4-yl)-4-chloro-3-nitrobenzamide (PubChem CID 19397600) has the molecular formula C17H13ClN4O3 and a molecular weight of 356.77 g/mol. Its IUPAC name is N-(1-benzylpyrazol-4-yl)-4-chloro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(1-benzylpyrazol-4-yl)-4-chloro-3-nitrobenzamide
PubChem CID19397600
Molecular FormulaC17H13ClN4O3
Molecular Weight356.77 g/mol
Exact Mass356.07
IUPAC NameN-(1-benzylpyrazol-4-yl)-4-chloro-3-nitrobenzamide
SMILESO=C(Nc1cnn(Cc2ccccc2)c1)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H13ClN4O3/c18-15-7-6-13(8-16(15)22(24)25)17(23)20-14-9-19-21(11-14)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,20,23)
InChIKeyJKNZCLBPKMUALX-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

4-chloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide
CID 19338598
N-(1-benzylpyrazol-4-yl)-4-(cyclopropylamino)-3-nitrobenzamide
CID 60552891
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide
CID 19338191
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide
CID 1223837
4-chloro-N-[1-(ethoxymethyl)pyrazol-4-yl]-3-nitrobenzamide
CID 19340667
4-chloro-3-nitro-N-[1-(oxan-4-ylmethyl)pyrazol-4-yl]benzamide
CID 90622132
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 17024025
N-(1-benzylpyrazol-4-yl)-4-nitro-1H-pyrazole-5-carboxamide
CID 19395735
3-chloro-N-(1-ethylpyrazol-4-yl)-4-nitrobenzamide
CID 82781184
N-(1-benzylpyrazol-4-yl)-6-chloropyridine-3-carboxamide
CID 60526938
N-(1-benzylpyrazol-4-yl)-5-nitro-1H-pyrazole-3-carboxamide
CID 135706854
N-(1-benzylpyrazol-4-yl)-5-methylsulfanyl-2-nitrobenzamide
CID 55981986

Frequently Asked Questions

What is the IUPAC name of N-(1-benzylpyrazol-4-yl)-4-chloro-3-nitrobenzamide?
The IUPAC name of N-(1-benzylpyrazol-4-yl)-4-chloro-3-nitrobenzamide (CID 19397600) is N-(1-benzylpyrazol-4-yl)-4-chloro-3-nitrobenzamide.
What is the SMILES notation for N-(1-benzylpyrazol-4-yl)-4-chloro-3-nitrobenzamide?
The canonical SMILES for N-(1-benzylpyrazol-4-yl)-4-chloro-3-nitrobenzamide is O=C(Nc1cnn(Cc2ccccc2)c1)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-(1-benzylpyrazol-4-yl)-4-chloro-3-nitrobenzamide?
The InChIKey is JKNZCLBPKMUALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O3/c18-15-7-6-13(8-16(15)22(24)25)17(23)20-14-9-19-21(11-14)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,20,23).
What are the key properties of N-(1-benzylpyrazol-4-yl)-4-chloro-3-nitrobenzamide?
N-(1-benzylpyrazol-4-yl)-4-chloro-3-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-benzylpyrazol-4-yl)-4-chloro-3-nitrobenzamide is sourced from PubChem (CID 19397600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).