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

C18H15ClN4O3 — CID 19403098

IUPACN-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2ccn(Cc3cccc(Cl)c3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15ClN4O3/c1-12-5-6-14(10-16(12)23(25)26)18(24)20-17-7-8-22(21-17)11-13-3-2-4-15(19)9-13/h2-10H,11H2,1H3,(H,20,21,24)
InChIKeyNAXVPNOXBZBIQO-UHFFFAOYSA-N
MW370.80 g/mol
LogP4.05
Rot. Bonds5

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

N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide (PubChem CID 19403098) has the molecular formula C18H15ClN4O3 and a molecular weight of 370.80 g/mol. Its IUPAC name is N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
PubChem CID19403098
Molecular FormulaC18H15ClN4O3
Molecular Weight370.80 g/mol
Exact Mass370.08
IUPAC NameN-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
SMILESCc1ccc(C(=O)Nc2ccn(Cc3cccc(Cl)c3)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H15ClN4O3/c1-12-5-6-14(10-16(12)23(25)26)18(24)20-17-7-8-22(21-17)11-13-3-2-4-15(19)9-13/h2-10H,11H2,1H3,(H,20,21,24)
InChIKeyNAXVPNOXBZBIQO-UHFFFAOYSA-N
XLogP4.05
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.80
LogP ≤ 54.05
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-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 19406942
N-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
CID 19345270
4-bromo-N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19403078
N-(1-benzylpyrazol-3-yl)-3-chlorobenzamide
CID 2991624
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanamide
CID 19557862
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide
CID 19338191
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-nitrobenzamide
CID 17285370
N-[4-[(3-chlorobenzoyl)amino]phenyl]-4-methyl-3-nitrobenzamide
CID 3765376
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-2-(5-methyl-3-nitropyrazol-1-yl)propanamide
CID 19538873
[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 19323545
N-[1-[(4-chlorophenyl)methyl]pyrazol-3-yl]-4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]benzamide
CID 19283781
N-(1-benzylpyrazol-3-yl)-3-methylbenzamide
CID 19286119

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide?
The IUPAC name of N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide (CID 19403098) is N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide?
The canonical SMILES for N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide is Cc1ccc(C(=O)Nc2ccn(Cc3cccc(Cl)c3)n2)cc1[N+](=O)[O-].
What is the InChIKey of N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide?
The InChIKey is NAXVPNOXBZBIQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3/c1-12-5-6-14(10-16(12)23(25)26)18(24)20-17-7-8-22(21-17)11-13-3-2-4-15(19)9-13/h2-10H,11H2,1H3,(H,20,21,24).
What are the key properties of N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide?
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide has a molecular weight of 370.80 g/mol, XLogP of 4.05, 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-methyl-3-nitrobenzamide is sourced from PubChem (CID 19403098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).