1-[(2-chlorophenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)pyrazole-3-carboxamide

C18H14ClN5O6 — CID 19265259

IUPAC1-[(2-chlorophenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)pyrazole-3-carboxamide
SMILESCc1c([N+](=O)[O-])cc(NC(=O)c2ccn(COc3ccccc3Cl)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14ClN5O6/c1-11-15(23(26)27)8-12(9-16(11)24(28)29)20-18(25)14-6-7-22(21-14)10-30-17-5-3-2-4-13(17)19/h2-9H,10H2,1H3,(H,20,25)
InChIKeyOQVJZGVWKAXZKD-UHFFFAOYSA-N
MW431.79 g/mol
LogP3.95
Rot. Bonds7

About 1-[(2-chlorophenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)pyrazole-3-carboxamide

1-[(2-chlorophenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)pyrazole-3-carboxamide (PubChem CID 19265259) has the molecular formula C18H14ClN5O6 and a molecular weight of 431.79 g/mol. Its IUPAC name is 1-[(2-chlorophenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-chlorophenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)pyrazole-3-carboxamide
PubChem CID19265259
Molecular FormulaC18H14ClN5O6
Molecular Weight431.79 g/mol
Exact Mass431.06
IUPAC Name1-[(2-chlorophenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)pyrazole-3-carboxamide
SMILESCc1c([N+](=O)[O-])cc(NC(=O)c2ccn(COc3ccccc3Cl)n2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H14ClN5O6/c1-11-15(23(26)27)8-12(9-16(11)24(28)29)20-18(25)14-6-7-22(21-14)10-30-17-5-3-2-4-13(17)19/h2-9H,10H2,1H3,(H,20,25)
InChIKeyOQVJZGVWKAXZKD-UHFFFAOYSA-N
XLogP3.95
TPSA142.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.79
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

N-(3-methoxy-5-nitrophenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274018
1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19273936
N-(3-hydroxyphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19279547
1-[(2-chlorophenoxy)methyl]-N-(2,3-dimethylphenyl)pyrazole-3-carboxamide
CID 17022012
N-(2,4-dimethylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 4776757
1-[(2-chlorophenoxy)methyl]-N-(4-methyl-2-pyridinyl)pyrazole-3-carboxamide
CID 19581793
1-[(2-chlorophenoxy)methyl]-N-(2,5-dimethylphenyl)pyrazole-3-carboxamide
CID 19265181
1-[(4-chloro-3-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19271444
1-[(4-chloro-3,5-dimethylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19275361
1-[(2,3-dichlorophenoxy)methyl]-N-[3-(3-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19269637
1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide
CID 19280590
N-(3-methoxy-5-nitrophenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271102

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(2-chlorophenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)pyrazole-3-carboxamide (CID 19265259) is 1-[(2-chlorophenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2-chlorophenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2-chlorophenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)pyrazole-3-carboxamide is Cc1c([N+](=O)[O-])cc(NC(=O)c2ccn(COc3ccccc3Cl)n2)cc1[N+](=O)[O-].
What is the InChIKey of 1-[(2-chlorophenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)pyrazole-3-carboxamide?
The InChIKey is OQVJZGVWKAXZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5O6/c1-11-15(23(26)27)8-12(9-16(11)24(28)29)20-18(25)14-6-7-22(21-14)10-30-17-5-3-2-4-13(17)19/h2-9H,10H2,1H3,(H,20,25).
What are the key properties of 1-[(2-chlorophenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)pyrazole-3-carboxamide?
1-[(2-chlorophenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)pyrazole-3-carboxamide has a molecular weight of 431.79 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19265259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).