1-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide

C25H21ClN4O4S — CID 19271404

IUPAC1-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide
SMILESCc1ccc(Sc2cc(NC(=O)c3ccn(COc4ccc(Cl)c(C)c4)n3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H21ClN4O4S/c1-16-3-6-21(7-4-16)35-22-13-18(12-19(14-22)30(32)33)27-25(31)24-9-10-29(28-24)15-34-20-5-8-23(26)17(2)11-20/h3-14H,15H2,1-2H3,(H,27,31)
InChIKeyGEJQNJPGWUWVCP-UHFFFAOYSA-N
MW508.99 g/mol
LogP6.50
Rot. Bonds8

About 1-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide

1-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide (PubChem CID 19271404) has the molecular formula C25H21ClN4O4S and a molecular weight of 508.99 g/mol. Its IUPAC name is 1-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide
PubChem CID19271404
Molecular FormulaC25H21ClN4O4S
Molecular Weight508.99 g/mol
Exact Mass508.10
IUPAC Name1-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide
SMILESCc1ccc(Sc2cc(NC(=O)c3ccn(COc4ccc(Cl)c(C)c4)n3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H21ClN4O4S/c1-16-3-6-21(7-4-16)35-22-13-18(12-19(14-22)30(32)33)27-25(31)24-9-10-29(28-24)15-34-20-5-8-23(26)17(2)11-20/h3-14H,15H2,1-2H3,(H,27,31)
InChIKeyGEJQNJPGWUWVCP-UHFFFAOYSA-N
XLogP6.50
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.99
LogP ≤ 56.50
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

1-[(4-chloro-3-methylphenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19271313
1-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19271444
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273457
1-[(3-chloro-4-fluorophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19268738
1-[(4-bromophenoxy)methyl]-N-[3-(4-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19272375
dimethyl 5-[[1-[(4-chloro-3-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]benzene-1,3-dicarboxylate
CID 19271311
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19275361
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19275454
N-(3-methoxy-5-nitrophenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271102
1-[(4-chloro-2-methylphenoxy)methyl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19277764
1-[(2,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19272866
1-[(2,6-dichlorophenoxy)methyl]-N-(3-methoxy-5-nitrophenyl)pyrazole-3-carboxamide
CID 19269901

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide (CID 19271404) is 1-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide is Cc1ccc(Sc2cc(NC(=O)c3ccn(COc4ccc(Cl)c(C)c4)n3)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide?
The InChIKey is GEJQNJPGWUWVCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O4S/c1-16-3-6-21(7-4-16)35-22-13-18(12-19(14-22)30(32)33)27-25(31)24-9-10-29(28-24)15-34-20-5-8-23(26)17(2)11-20/h3-14H,15H2,1-2H3,(H,27,31).
What are the key properties of 1-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide?
1-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide has a molecular weight of 508.99 g/mol, XLogP of 6.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(4-methylphenyl)sulfanyl-5-nitrophenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19271404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).