1-[(2-chloro-4-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]pyrazole-3-carboxamide

C19H15ClF2N4O5 — CID 19276837

IUPAC1-[(2-chloro-4-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]pyrazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccn(COc3ccc([N+](=O)[O-])cc3Cl)n2)c(OC(F)F)c1
InChIInChI=1S/C19H15ClF2N4O5/c1-11-2-4-14(17(8-11)31-19(21)22)23-18(27)15-6-7-25(24-15)10-30-16-5-3-12(26(28)29)9-13(16)20/h2-9,19H,10H2,1H3,(H,23,27)
InChIKeyQGLRNDSFEVEMJY-UHFFFAOYSA-N
MW452.80 g/mol
LogP4.64
Rot. Bonds8

About 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]pyrazole-3-carboxamide

1-[(2-chloro-4-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]pyrazole-3-carboxamide (PubChem CID 19276837) has the molecular formula C19H15ClF2N4O5 and a molecular weight of 452.80 g/mol. Its IUPAC name is 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-4-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]pyrazole-3-carboxamide
PubChem CID19276837
Molecular FormulaC19H15ClF2N4O5
Molecular Weight452.80 g/mol
Exact Mass452.07
IUPAC Name1-[(2-chloro-4-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]pyrazole-3-carboxamide
SMILESCc1ccc(NC(=O)c2ccn(COc3ccc([N+](=O)[O-])cc3Cl)n2)c(OC(F)F)c1
InChIInChI=1S/C19H15ClF2N4O5/c1-11-2-4-14(17(8-11)31-19(21)22)23-18(27)15-6-7-25(24-15)10-30-16-5-3-12(26(28)29)9-13(16)20/h2-9,19H,10H2,1H3,(H,23,27)
InChIKeyQGLRNDSFEVEMJY-UHFFFAOYSA-N
XLogP4.64
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.80
LogP ≤ 54.64
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-chloro-5-methylphenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide
CID 19275593
1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19272698
1-[(2,4-dichlorophenoxy)methyl]-N-(4-methyl-2-nitrophenyl)pyrazole-3-carboxamide
CID 19270157
1-[(2,4-dichlorophenoxy)methyl]-N-[2-(difluoromethoxy)-4-fluorophenyl]pyrazole-3-carboxamide
CID 19270400
N-[4-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19272676
1-[(2-chloro-4-nitrophenoxy)methyl]-N-(2-methoxyethyl)pyrazole-3-carboxamide
CID 19272652
1-[(3,5-dimethylphenoxy)methyl]-N-(2-methoxy-4-nitrophenyl)pyrazole-3-carboxamide
CID 19276183
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide
CID 19274423
1-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)pyrazole-3-carboxamide
CID 19272687
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19274647
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[2-(difluoromethoxy)-4-fluorophenyl]pyrazole-3-carboxamide
CID 19275512
1-[(4-chloro-2-methylphenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide
CID 19277942

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]pyrazole-3-carboxamide (CID 19276837) is 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]pyrazole-3-carboxamide is Cc1ccc(NC(=O)c2ccn(COc3ccc([N+](=O)[O-])cc3Cl)n2)c(OC(F)F)c1.
What is the InChIKey of 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]pyrazole-3-carboxamide?
The InChIKey is QGLRNDSFEVEMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClF2N4O5/c1-11-2-4-14(17(8-11)31-19(21)22)23-18(27)15-6-7-25(24-15)10-30-16-5-3-12(26(28)29)9-13(16)20/h2-9,19H,10H2,1H3,(H,23,27).
What are the key properties of 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]pyrazole-3-carboxamide?
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]pyrazole-3-carboxamide has a molecular weight of 452.80 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19276837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).