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

C23H25ClN4O5 — CID 24517041

IUPAC5-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
SMILESCOc1cc(CCNC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H25ClN4O5/c1-14-5-7-16(8-6-14)13-27-22(24)21(15(2)26-27)23(29)25-10-9-17-11-19(32-3)20(33-4)12-18(17)28(30)31/h5-8,11-12H,9-10,13H2,1-4H3,(H,25,29)
InChIKeyPHXBNHXHLBIKEC-UHFFFAOYSA-N
MW472.93 g/mol
LogP4.10
Rot. Bonds9

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

5-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (PubChem CID 24517041) has the molecular formula C23H25ClN4O5 and a molecular weight of 472.93 g/mol. Its IUPAC name is 5-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
PubChem CID24517041
Molecular FormulaC23H25ClN4O5
Molecular Weight472.93 g/mol
Exact Mass472.15
IUPAC Name5-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
SMILESCOc1cc(CCNC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H25ClN4O5/c1-14-5-7-16(8-6-14)13-27-22(24)21(15(2)26-27)23(29)25-10-9-17-11-19(32-3)20(33-4)12-18(17)28(30)31/h5-8,11-12H,9-10,13H2,1-4H3,(H,25,29)
InChIKeyPHXBNHXHLBIKEC-UHFFFAOYSA-N
XLogP4.10
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[2-(2-methylpropanoylamino)ethyl]pyrazole-4-carboxamide
CID 31365143
methyl 4-[2-[[5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carbonyl]amino]ethyl]benzoate
CID 46514721
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[(3,4,5-trimethoxyphenyl)methyl]pyrazole-4-carboxamide
CID 26445004
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-[2-(4-nitroanilino)ethyl]pyrazole-4-carboxamide
CID 26446169
5-chloro-N-[2-(2-methoxy-5-methylanilino)-2-oxoethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 46551079
N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-4-(methoxymethyl)benzamide
CID 46421443
5-chloro-3-methyl-1-[(4-methylphenyl)methyl]-N-(3-phenylpropyl)pyrazole-4-carboxamide
CID 27647040
5-chloro-N-(3-hydroxybutyl)-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 111429075
2,4-dichloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]benzamide
CID 46483761
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]prop-2-enamide
CID 46520978
(2-nitrophenyl)methyl 5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxylate
CID 7690844
5-chloro-N-[(4-chlorophenyl)methyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 26911967

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The IUPAC name of 5-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide (CID 24517041) is 5-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for 5-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is COc1cc(CCNC(=O)c2c(C)nn(Cc3ccc(C)cc3)c2Cl)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 5-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
The InChIKey is PHXBNHXHLBIKEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O5/c1-14-5-7-16(8-6-14)13-27-22(24)21(15(2)26-27)23(29)25-10-9-17-11-19(32-3)20(33-4)12-18(17)28(30)31/h5-8,11-12H,9-10,13H2,1-4H3,(H,25,29).
What are the key properties of 5-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide?
5-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide has a molecular weight of 472.93 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(4,5-dimethoxy-2-nitrophenyl)ethyl]-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 24517041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).