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

C18H15ClN4O5 — CID 19277942

IUPAC1-[(4-chloro-2-methylphenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide
SMILESCc1cc(Cl)ccc1OCn1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)n1
InChIInChI=1S/C18H15ClN4O5/c1-11-8-12(19)2-5-17(11)28-10-22-7-6-14(21-22)18(25)20-15-9-13(23(26)27)3-4-16(15)24/h2-9,24H,10H2,1H3,(H,20,25)
InChIKeyVXRYANUOKUUJAT-UHFFFAOYSA-N
MW402.79 g/mol
LogP3.75
Rot. Bonds6

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

1-[(4-chloro-2-methylphenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide (PubChem CID 19277942) has the molecular formula C18H15ClN4O5 and a molecular weight of 402.79 g/mol. Its IUPAC name is 1-[(4-chloro-2-methylphenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(4-chloro-2-methylphenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide
PubChem CID19277942
Molecular FormulaC18H15ClN4O5
Molecular Weight402.79 g/mol
Exact Mass402.07
IUPAC Name1-[(4-chloro-2-methylphenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide
SMILESCc1cc(Cl)ccc1OCn1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)n1
InChIInChI=1S/C18H15ClN4O5/c1-11-8-12(19)2-5-17(11)28-10-22-7-6-14(21-22)18(25)20-15-9-13(23(26)27)3-4-16(15)24/h2-9,24H,10H2,1H3,(H,20,25)
InChIKeyVXRYANUOKUUJAT-UHFFFAOYSA-N
XLogP3.75
TPSA119.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.79
LogP ≤ 53.75
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

N-(5-chloro-2-hydroxyphenyl)-1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19277666
1-[(4-chlorophenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide
CID 19280428
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide
CID 19274423
1-[(4-chloro-2-methylphenoxy)methyl]-N-[3-(4-chlorophenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19277764
2-(4-chloro-2-methylphenoxy)-N-(2-hydroxy-5-nitrophenyl)acetamide
CID 17342420
1-[(4-chloro-2-methylphenoxy)methyl]-N-[3-(2-methylphenoxy)-5-nitrophenyl]pyrazole-3-carboxamide
CID 19277781
N-(5-chloro-2-hydroxyphenyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275548
1-[(4-chloro-2-methylphenoxy)methyl]-N-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide
CID 19277689
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
N-[4-[[1-[(4-chloro-2-methylphenoxy)methyl]pyrazole-3-carbonyl]amino]phenyl]-1-methylpyrazole-3-carboxamide
CID 19277888

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2-methylphenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(4-chloro-2-methylphenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide (CID 19277942) is 1-[(4-chloro-2-methylphenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(4-chloro-2-methylphenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(4-chloro-2-methylphenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide is Cc1cc(Cl)ccc1OCn1ccc(C(=O)Nc2cc([N+](=O)[O-])ccc2O)n1.
What is the InChIKey of 1-[(4-chloro-2-methylphenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide?
The InChIKey is VXRYANUOKUUJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4O5/c1-11-8-12(19)2-5-17(11)28-10-22-7-6-14(21-22)18(25)20-15-9-13(23(26)27)3-4-16(15)24/h2-9,24H,10H2,1H3,(H,20,25).
What are the key properties of 1-[(4-chloro-2-methylphenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide?
1-[(4-chloro-2-methylphenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide has a molecular weight of 402.79 g/mol, XLogP of 3.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2-methylphenoxy)methyl]-N-(2-hydroxy-5-nitrophenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19277942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).