1-[(4-chloro-2-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide

C25H21ClN4O5 — CID 19277781

IUPAC1-[(4-chloro-2-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
SMILESCc1cc(Cl)ccc1OCn1ccc(C(=O)Nc2cc(Oc3ccccc3C)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C25H21ClN4O5/c1-16-5-3-4-6-24(16)35-21-13-19(12-20(14-21)30(32)33)27-25(31)22-9-10-29(28-22)15-34-23-8-7-18(26)11-17(23)2/h3-14H,15H2,1-2H3,(H,27,31)
InChIKeyNDUNTFAHLXOKHT-UHFFFAOYSA-N
MW492.92 g/mol
LogP6.14
Rot. Bonds8

About 1-[(4-chloro-2-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide

1-[(4-chloro-2-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide (PubChem CID 19277781) has the molecular formula C25H21ClN4O5 and a molecular weight of 492.92 g/mol. Its IUPAC name is 1-[(4-chloro-2-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-chloro-2-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
PubChem CID19277781
Molecular FormulaC25H21ClN4O5
Molecular Weight492.92 g/mol
Exact Mass492.12
IUPAC Name1-[(4-chloro-2-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
SMILESCc1cc(Cl)ccc1OCn1ccc(C(=O)Nc2cc(Oc3ccccc3C)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C25H21ClN4O5/c1-16-5-3-4-6-24(16)35-21-13-19(12-20(14-21)30(32)33)27-25(31)22-9-10-29(28-22)15-34-23-8-7-18(26)11-17(23)2/h3-14H,15H2,1-2H3,(H,27,31)
InChIKeyNDUNTFAHLXOKHT-UHFFFAOYSA-N
XLogP6.14
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.92
LogP ≤ 56.14
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-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19274482
1-[(4-chloro-2-methylphenoxy)methyl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19277764
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19270068
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19275361
1-[(2,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19272866
1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19273890
1-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19271444
1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19274505
1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-nitro-5-(2,3,5-trimethylphenoxy)phenyl]pyrazole-3-carboxamide
CID 19274469
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19275454
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]pyrazole-3-carboxamide
CID 19265031
1-[(2,5-dimethylphenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19272854

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-chloro-2-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide (CID 19277781) is 1-[(4-chloro-2-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-chloro-2-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-chloro-2-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide is Cc1cc(Cl)ccc1OCn1ccc(C(=O)Nc2cc(Oc3ccccc3C)cc([N+](=O)[O-])c2)n1.
What is the InChIKey of 1-[(4-chloro-2-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?
The InChIKey is NDUNTFAHLXOKHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O5/c1-16-5-3-4-6-24(16)35-21-13-19(12-20(14-21)30(32)33)27-25(31)22-9-10-29(28-22)15-34-23-8-7-18(26)11-17(23)2/h3-14H,15H2,1-2H3,(H,27,31).
What are the key properties of 1-[(4-chloro-2-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?
1-[(4-chloro-2-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide has a molecular weight of 492.92 g/mol, XLogP of 6.14, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19277781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).