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

C18H15ClN4O3 — CID 19338191

IUPACN-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2cnn(Cc3cccc(Cl)c3)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H15ClN4O3/c1-12-7-14(5-6-17(12)23(25)26)18(24)21-16-9-20-22(11-16)10-13-3-2-4-15(19)8-13/h2-9,11H,10H2,1H3,(H,21,24)
InChIKeyRMNVGRSICACWKB-UHFFFAOYSA-N
MW370.80 g/mol
LogP4.05
Rot. Bonds5

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

N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide (PubChem CID 19338191) has the molecular formula C18H15ClN4O3 and a molecular weight of 370.80 g/mol. Its IUPAC name is N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide.

Molecular Properties

Compound NameN-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide
PubChem CID19338191
Molecular FormulaC18H15ClN4O3
Molecular Weight370.80 g/mol
Exact Mass370.08
IUPAC NameN-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide
SMILESCc1cc(C(=O)Nc2cnn(Cc3cccc(Cl)c3)c2)ccc1[N+](=O)[O-]
InChIInChI=1S/C18H15ClN4O3/c1-12-7-14(5-6-17(12)23(25)26)18(24)21-16-9-20-22(11-16)10-13-3-2-4-15(19)8-13/h2-9,11H,10H2,1H3,(H,21,24)
InChIKeyRMNVGRSICACWKB-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-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide
CID 1223837
N-(1-benzylpyrazol-4-yl)-4-chloro-3-nitrobenzamide
CID 19397600
4-[(4-chloro-3-nitropyrazol-1-yl)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 17024025
N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-2-nitrobenzamide
CID 19336158
3-[(3-methyl-4-nitrophenoxy)methyl]-N-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]benzamide
CID 19346845
3-[(4-chloro-2-methylphenoxy)methyl]-N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]benzamide
CID 19338287
4-chloro-N-[1-[(3,4-diethoxyphenyl)methyl]pyrazol-4-yl]-3-nitrobenzamide
CID 19338598
1-methyl-N-[1-[(3-methylphenyl)methyl]pyrazol-4-yl]-4-nitropyrazole-5-carboxamide
CID 19478448
3-chloro-N-(1-ethylpyrazol-4-yl)-4-nitrobenzamide
CID 82781184
N-[1-[(3-chlorophenyl)methyl]pyrazol-3-yl]-4-methyl-3-nitrobenzamide
CID 19403098
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274108
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[(4-methyl-2-nitrophenoxy)methyl]benzamide
CID 19408602

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide?
The IUPAC name of N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide (CID 19338191) is N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide.
What is the SMILES notation for N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide?
The canonical SMILES for N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide is Cc1cc(C(=O)Nc2cnn(Cc3cccc(Cl)c3)c2)ccc1[N+](=O)[O-].
What is the InChIKey of N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide?
The InChIKey is RMNVGRSICACWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O3/c1-12-7-14(5-6-17(12)23(25)26)18(24)21-16-9-20-22(11-16)10-13-3-2-4-15(19)8-13/h2-9,11H,10H2,1H3,(H,21,24).
What are the key properties of N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide?
N-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-methyl-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-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-methyl-4-nitrobenzamide is sourced from PubChem (CID 19338191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).