1-[(4-chlorophenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide

C17H13ClN4O5 — CID 19280428

IUPAC1-[(4-chlorophenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccn(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H13ClN4O5/c18-11-1-4-13(5-2-11)27-10-21-8-7-14(20-21)17(24)19-15-9-12(22(25)26)3-6-16(15)23/h1-9,23H,10H2,(H,19,24)
InChIKeyWLSJATAFTOUPKY-UHFFFAOYSA-N
MW388.77 g/mol
LogP3.44
Rot. Bonds6

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

1-[(4-chlorophenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide (PubChem CID 19280428) has the molecular formula C17H13ClN4O5 and a molecular weight of 388.77 g/mol. Its IUPAC name is 1-[(4-chlorophenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide
PubChem CID19280428
Molecular FormulaC17H13ClN4O5
Molecular Weight388.77 g/mol
Exact Mass388.06
IUPAC Name1-[(4-chlorophenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide
SMILESO=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccn(COc2ccc(Cl)cc2)n1
InChIInChI=1S/C17H13ClN4O5/c18-11-1-4-13(5-2-11)27-10-21-8-7-14(20-21)17(24)19-15-9-12(22(25)26)3-6-16(15)23/h1-9,23H,10H2,(H,19,24)
InChIKeyWLSJATAFTOUPKY-UHFFFAOYSA-N
XLogP3.44
TPSA119.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.77
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-2-methylphenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide
CID 19277942
N-(5-chloro-2-hydroxyphenyl)-1-[(4-fluorophenoxy)methyl]pyrazole-3-carboxamide
CID 19269235
N-(5-chloro-2-hydroxyphenyl)-1-(phenoxymethyl)pyrazole-3-carboxamide
CID 19271046
1-[(2,6-dichlorophenoxy)methyl]-N-(2-hydroxy-4-nitrophenyl)pyrazole-3-carboxamide
CID 19270109
1-[(4-chlorophenoxy)methyl]-N-(4-chlorophenyl)pyrazole-3-carboxamide
CID 17021150
1-[(4-chlorophenoxy)methyl]-N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]pyrazole-3-carboxamide
CID 19280349
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
N-(5-ethylsulfonyl-2-hydroxyphenyl)-1-[(4-methoxyphenoxy)methyl]pyrazole-3-carboxamide
CID 19273318
1-[(4-chloro-3-methylphenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19271313
1-[(2-chloro-4-nitrophenoxy)methyl]-N-methylpyrazole-3-carboxamide
CID 19272698
N-(5-chloro-2-hydroxyphenyl)-1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19277666

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-chlorophenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide (CID 19280428) is 1-[(4-chlorophenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-chlorophenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide is O=C(Nc1cc([N+](=O)[O-])ccc1O)c1ccn(COc2ccc(Cl)cc2)n1.
What is the InChIKey of 1-[(4-chlorophenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide?
The InChIKey is WLSJATAFTOUPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4O5/c18-11-1-4-13(5-2-11)27-10-21-8-7-14(20-21)17(24)19-15-9-12(22(25)26)3-6-16(15)23/h1-9,23H,10H2,(H,19,24).
What are the key properties of 1-[(4-chlorophenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide?
1-[(4-chlorophenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide has a molecular weight of 388.77 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19280428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).