N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-nitrobenzamide

C18H15ClN4O3 — CID 19335373

IUPACN-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-nitrobenzamide
SMILESCc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)nn1Cc1ccccc1Cl
InChIInChI=1S/C18H15ClN4O3/c1-12-10-17(21-22(12)11-14-4-2-3-5-16(14)19)20-18(24)13-6-8-15(9-7-13)23(25)26/h2-10H,11H2,1H3,(H,20,21,24)
InChIKeyPAZURHCOEQOJBO-UHFFFAOYSA-N
MW370.80 g/mol
LogP4.05
Rot. Bonds5

About N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-nitrobenzamide

N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-nitrobenzamide (PubChem CID 19335373) has the molecular formula C18H15ClN4O3 and a molecular weight of 370.80 g/mol. Its IUPAC name is N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-nitrobenzamide
PubChem CID19335373
Molecular FormulaC18H15ClN4O3
Molecular Weight370.80 g/mol
Exact Mass370.08
IUPAC NameN-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-nitrobenzamide
SMILESCc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)nn1Cc1ccccc1Cl
InChIInChI=1S/C18H15ClN4O3/c1-12-10-17(21-22(12)11-14-4-2-3-5-16(14)19)20-18(24)13-6-8-15(9-7-13)23(25)26/h2-10H,11H2,1H3,(H,20,21,24)
InChIKeyPAZURHCOEQOJBO-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-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methylbenzamide
CID 19335243
4-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19335276
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-(difluoromethoxy)benzamide
CID 19335188
N-[1-[(2-chloro-4-fluorophenyl)methyl]-5-methylpyrazol-3-yl]-3-nitrobenzamide
CID 19345454
N-(1-benzyl-5-methylpyrazol-3-yl)-3-nitrobenzamide
CID 19337445
4-[(3-chlorophenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]benzamide
CID 19335279
N-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-[(4-nitrophenoxy)methyl]benzamide
CID 19339553
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-5-[(2-nitrophenoxy)methyl]furan-2-carboxamide
CID 19335135
N-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxy-3-nitrobenzamide
CID 19337178
1-[1-[(2,4-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea
CID 19403578
3-[(4-chlorophenoxy)methyl]-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-methoxybenzamide
CID 19335177
1-[1-[(2,6-dichlorophenyl)methyl]-5-methylpyrazol-3-yl]-3-(4-nitrophenyl)thiourea
CID 19405411

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-nitrobenzamide?
The IUPAC name of N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-nitrobenzamide (CID 19335373) is N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-nitrobenzamide.
What is the SMILES notation for N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-nitrobenzamide?
The canonical SMILES for N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-nitrobenzamide is Cc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2)nn1Cc1ccccc1Cl.
What is the InChIKey of N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-nitrobenzamide?
The InChIKey is PAZURHCOEQOJBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3/c1-12-10-17(21-22(12)11-14-4-2-3-5-16(14)19)20-18(24)13-6-8-15(9-7-13)23(25)26/h2-10H,11H2,1H3,(H,20,21,24).
What are the key properties of N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-nitrobenzamide?
N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-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-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-4-nitrobenzamide is sourced from PubChem (CID 19335373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).