5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide

C21H22ClN5O3 — CID 26446169

IUPAC5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide
SMILESCc1ccc(Cn2nc(C)c(C(=O)NCCNc3ccc([N+](=O)[O-])cc3)c2Cl)cc1
InChIInChI=1S/C21H22ClN5O3/c1-14-3-5-16(6-4-14)13-26-20(22)19(15(2)25-26)21(28)24-12-11-23-17-7-9-18(10-8-17)27(29)30/h3-10,23H,11-13H2,1-2H3,(H,24,28)
InChIKeySNYOHAXWKIPVMR-UHFFFAOYSA-N
MW427.89 g/mol
LogP3.95
Rot. Bonds8

About 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide

5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide (PubChem CID 26446169) has the molecular formula C21H22ClN5O3 and a molecular weight of 427.89 g/mol. Its IUPAC name is 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide
PubChem CID26446169
Molecular FormulaC21H22ClN5O3
Molecular Weight427.89 g/mol
Exact Mass427.14
IUPAC Name5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide
SMILESCc1ccc(Cn2nc(C)c(C(=O)NCCNc3ccc([N+](=O)[O-])cc3)c2Cl)cc1
InChIInChI=1S/C21H22ClN5O3/c1-14-3-5-16(6-4-14)13-26-20(22)19(15(2)25-26)21(28)24-12-11-23-17-7-9-18(10-8-17)27(29)30/h3-10,23H,11-13H2,1-2H3,(H,24,28)
InChIKeySNYOHAXWKIPVMR-UHFFFAOYSA-N
XLogP3.95
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.89
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[2-(2-methylpropanoylamino)ethyl]pyrazole-4-carboxamide
CID 31365143
5-chloro-3-methyl-N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 55508147
5-chloro-N-(3-hydroxybutyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 111429075
5-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 24517041
5-chloro-N-(4-fluorophenyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 18292119
5-chloro-N-[(4-chlorophenyl)methyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 26911967
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(3-phenylpropyl)pyrazole-4-carboxamide
CID 27647040
5-chloro-1-[(4-fluorophenyl)methyl]-N-(3-hydroxypropyl)-3-methylpyrazole-4-carboxamide
CID 78839556
5-chloro-N-[2-(4-fluorophenoxy)ethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 37363146
1-(4-fluorophenyl)-3,5-dimethyl-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide
CID 26446314
methyl 4-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]ethyl]benzoate
CID 46514721
1-benzyl-5-chloro-3-methyl-N-(2-methyl-5-nitrophenyl)pyrazole-4-carboxamide
CID 43025487

Frequently Asked Questions

What is the IUPAC name of 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide (CID 26446169) is 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide is Cc1ccc(Cn2nc(C)c(C(=O)NCCNc3ccc([N+](=O)[O-])cc3)c2Cl)cc1.
What is the InChIKey of 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide?
The InChIKey is SNYOHAXWKIPVMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3/c1-14-3-5-16(6-4-14)13-26-20(22)19(15(2)25-26)21(28)24-12-11-23-17-7-9-18(10-8-17)27(29)30/h3-10,23H,11-13H2,1-2H3,(H,24,28).
What are the key properties of 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide?
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide has a molecular weight of 427.89 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide is sourced from PubChem (CID 26446169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).