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

C26H23ClN4O5 — CID 19275361

IUPAC1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
SMILESCc1ccccc1Oc1cc(NC(=O)c2ccn(COc3cc(C)c(Cl)c(C)c3)n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C26H23ClN4O5/c1-16-6-4-5-7-24(16)36-22-13-19(12-20(14-22)31(33)34)28-26(32)23-8-9-30(29-23)15-35-21-10-17(2)25(27)18(3)11-21/h4-14H,15H2,1-3H3,(H,28,32)
InChIKeyJHJUFUXNFHEFHD-UHFFFAOYSA-N
MW506.95 g/mol
LogP6.45
Rot. Bonds8

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

1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide (PubChem CID 19275361) has the molecular formula C26H23ClN4O5 and a molecular weight of 506.95 g/mol. Its IUPAC name is 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
PubChem CID19275361
Molecular FormulaC26H23ClN4O5
Molecular Weight506.95 g/mol
Exact Mass506.14
IUPAC Name1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
SMILESCc1ccccc1Oc1cc(NC(=O)c2ccn(COc3cc(C)c(Cl)c(C)c3)n2)cc([N+](=O)[O-])c1
InChIInChI=1S/C26H23ClN4O5/c1-16-6-4-5-7-24(16)36-22-13-19(12-20(14-22)31(33)34)28-26(32)23-8-9-30(29-23)15-35-21-10-17(2)25(27)18(3)11-21/h4-14H,15H2,1-3H3,(H,28,32)
InChIKeyJHJUFUXNFHEFHD-UHFFFAOYSA-N
XLogP6.45
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.95
LogP ≤ 56.45
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-3,5-dimethylphenoxy)methyl]-N-[3-(2-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19275454
1-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19271444
1-[(4-chloro-2-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19277781
1-[(2,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19272866
1-[(2-bromo-4-chlorophenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19274482
N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]-1-[(2,6-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19270068
N-[3-(4-chloro-3-methylphenoxy)-5-nitrophenyl]-1-[(4-phenylphenoxy)methyl]pyrazole-3-carboxamide
CID 19273457
1-[(4-tert-butylphenoxy)methyl]-N-[3-(4-chloro-2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19273890
N-[3-(3-methylphenoxy)-5-nitrophenyl]-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271137
N-(3-methoxy-5-nitrophenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271102
N-[3-(2,5-dimethylphenoxy)-5-nitrophenyl]-1-(methoxymethyl)pyrazole-3-carboxamide
CID 19270883
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-3,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide (CID 19275361) is 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide is Cc1ccccc1Oc1cc(NC(=O)c2ccn(COc3cc(C)c(Cl)c(C)c3)n2)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?
The InChIKey is JHJUFUXNFHEFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN4O5/c1-16-6-4-5-7-24(16)36-22-13-19(12-20(14-22)31(33)34)28-26(32)23-8-9-30(29-23)15-35-21-10-17(2)25(27)18(3)11-21/h4-14H,15H2,1-3H3,(H,28,32).
What are the key properties of 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide?
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide has a molecular weight of 506.95 g/mol, XLogP of 6.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19275361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).