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

C19H17ClN4O4 — CID 19275593

IUPAC1-[(2-chloro-5-methylphenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide
SMILESCc1ccc(Cl)c(OCn2ccc(C(=O)Nc3ccc([N+](=O)[O-])cc3C)n2)c1
InChIInChI=1S/C19H17ClN4O4/c1-12-3-5-15(20)18(9-12)28-11-23-8-7-17(22-23)19(25)21-16-6-4-14(24(26)27)10-13(16)2/h3-10H,11H2,1-2H3,(H,21,25)
InChIKeyGCWNFTTZUKNTKB-UHFFFAOYSA-N
MW400.82 g/mol
LogP4.35
Rot. Bonds6

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

1-[(2-chloro-5-methylphenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide (PubChem CID 19275593) has the molecular formula C19H17ClN4O4 and a molecular weight of 400.82 g/mol. Its IUPAC name is 1-[(2-chloro-5-methylphenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-5-methylphenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide
PubChem CID19275593
Molecular FormulaC19H17ClN4O4
Molecular Weight400.82 g/mol
Exact Mass400.09
IUPAC Name1-[(2-chloro-5-methylphenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide
SMILESCc1ccc(Cl)c(OCn2ccc(C(=O)Nc3ccc([N+](=O)[O-])cc3C)n2)c1
InChIInChI=1S/C19H17ClN4O4/c1-12-3-5-15(20)18(9-12)28-11-23-8-7-17(22-23)19(25)21-16-6-4-14(24(26)27)10-13(16)2/h3-10H,11H2,1-2H3,(H,21,25)
InChIKeyGCWNFTTZUKNTKB-UHFFFAOYSA-N
XLogP4.35
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide
CID 19274423
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]pyrazole-3-carboxamide
CID 19276837
N-(2,4-dimethylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 4776757
1-[(2,4-dichlorophenoxy)methyl]-N-(4-methyl-2-nitrophenyl)pyrazole-3-carboxamide
CID 19270157
1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19272698
N-(5-chloro-2-hydroxyphenyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275548
1-[(2-chloro-5-methylphenoxy)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)pyrazole-3-carboxamide
CID 19275598
1-[(4-chloro-2-methylphenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide
CID 19277942
1-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide
CID 19276183
N-(3-chloro-2-methylphenyl)-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 4776810
N-[4-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19272676
1-[(2-chlorophenoxy)methyl]-N-(2,5-dimethylphenyl)pyrazole-3-carboxamide
CID 19265181

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-methylphenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(2-chloro-5-methylphenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide (CID 19275593) is 1-[(2-chloro-5-methylphenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2-chloro-5-methylphenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2-chloro-5-methylphenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide is Cc1ccc(Cl)c(OCn2ccc(C(=O)Nc3ccc([N+](=O)[O-])cc3C)n2)c1.
What is the InChIKey of 1-[(2-chloro-5-methylphenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide?
The InChIKey is GCWNFTTZUKNTKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN4O4/c1-12-3-5-15(20)18(9-12)28-11-23-8-7-17(22-23)19(25)21-16-6-4-14(24(26)27)10-13(16)2/h3-10H,11H2,1-2H3,(H,21,25).
What are the key properties of 1-[(2-chloro-5-methylphenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide?
1-[(2-chloro-5-methylphenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide has a molecular weight of 400.82 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-methylphenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19275593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).