1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide

C12H11ClN4O4 — CID 19272698

IUPAC1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C12H11ClN4O4/c1-14-12(18)10-4-5-16(15-10)7-21-11-3-2-8(17(19)20)6-9(11)13/h2-6H,7H2,1H3,(H,14,18)
InChIKeyNUDZAOKRFMRGCV-UHFFFAOYSA-N
MW310.70 g/mol
LogP1.84
Rot. Bonds5

About 1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide

1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide (PubChem CID 19272698) has the molecular formula C12H11ClN4O4 and a molecular weight of 310.70 g/mol. Its IUPAC name is 1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
PubChem CID19272698
Molecular FormulaC12H11ClN4O4
Molecular Weight310.70 g/mol
Exact Mass310.05
IUPAC Name1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
SMILESCNC(=O)c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1
InChIInChI=1S/C12H11ClN4O4/c1-14-12(18)10-4-5-16(15-10)7-21-11-3-2-8(17(19)20)6-9(11)13/h2-6H,7H2,1H3,(H,14,18)
InChIKeyNUDZAOKRFMRGCV-UHFFFAOYSA-N
XLogP1.84
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.70
LogP ≤ 51.84
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-chloro-4-nitrophenoxy)methyl]-N-(2-methoxyethyl)pyrazole-3-carboxamide
CID 19272652
N-[4-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19272676
1-[(2,4-dichlorophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19270375
1-[(2-chloro-4-nitrophenoxy)methyl]-N-(4-cyano-1-methylpyrazol-5-yl)pyrazole-3-carboxamide
CID 19272687
ethyl (E)-3-[[1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carbonyl]amino]but-2-enoate
CID 19272653
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 19276880
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[2-(difluoromethoxy)-4-methylphenyl]pyrazole-3-carboxamide
CID 19276837
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[(1,5-dimethylpyrazol-4-yl)methyl]pyrazole-3-carboxamide
CID 19276748
1-[(4-bromo-2-chlorophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19274647
1-[(2-chloro-4-nitrophenoxy)methyl]-N-[3-(4-methoxyphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19276826
1-[(2-chloro-5-methylphenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide
CID 19275593
N-[1-[(2-chloro-4-fluorophenyl)methyl]pyrazol-3-yl]-1-[(2-chloro-4-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19276876

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide?
The IUPAC name of 1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide (CID 19272698) is 1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide?
The canonical SMILES for 1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide is CNC(=O)c1ccn(COc2ccc([N+](=O)[O-])cc2Cl)n1.
What is the InChIKey of 1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide?
The InChIKey is NUDZAOKRFMRGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O4/c1-14-12(18)10-4-5-16(15-10)7-21-11-3-2-8(17(19)20)6-9(11)13/h2-6H,7H2,1H3,(H,14,18).
What are the key properties of 1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide?
1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide has a molecular weight of 310.70 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide is sourced from PubChem (CID 19272698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).