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

C22H24ClN3O3 — CID 19275598

IUPAC1-[(2-chloro-5-methylphenoxy)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)pyrazole-3-carboxamide
SMILESCc1ccc(Cl)c(OCn2ccc(C(=O)Nc3cc(C(C)C)c(O)cc3C)n2)c1
InChIInChI=1S/C22H24ClN3O3/c1-13(2)16-11-19(15(4)10-20(16)27)24-22(28)18-7-8-26(25-18)12-29-21-9-14(3)5-6-17(21)23/h5-11,13,27H,12H2,1-4H3,(H,24,28)
InChIKeyDXPPEBNTLINIKA-UHFFFAOYSA-N
MW413.91 g/mol
LogP5.27
Rot. Bonds6

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

1-[(2-chloro-5-methylphenoxy)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)pyrazole-3-carboxamide (PubChem CID 19275598) has the molecular formula C22H24ClN3O3 and a molecular weight of 413.91 g/mol. Its IUPAC name is 1-[(2-chloro-5-methylphenoxy)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-chloro-5-methylphenoxy)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)pyrazole-3-carboxamide
PubChem CID19275598
Molecular FormulaC22H24ClN3O3
Molecular Weight413.91 g/mol
Exact Mass413.15
IUPAC Name1-[(2-chloro-5-methylphenoxy)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)pyrazole-3-carboxamide
SMILESCc1ccc(Cl)c(OCn2ccc(C(=O)Nc3cc(C(C)C)c(O)cc3C)n2)c1
InChIInChI=1S/C22H24ClN3O3/c1-13(2)16-11-19(15(4)10-20(16)27)24-22(28)18-7-8-26(25-18)12-29-21-9-14(3)5-6-17(21)23/h5-11,13,27H,12H2,1-4H3,(H,24,28)
InChIKeyDXPPEBNTLINIKA-UHFFFAOYSA-N
XLogP5.27
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.91
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2-hydroxyphenyl)-1-[(2-chloro-5-methylphenoxy)methyl]pyrazole-3-carboxamide
CID 19275548
N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274011
1-[(2-chloro-5-methylphenoxy)methyl]-N-(2-methyl-4-nitrophenyl)pyrazole-3-carboxamide
CID 19275593
1-[(2-chlorophenoxy)methyl]-N-(2,5-dimethylphenyl)pyrazole-3-carboxamide
CID 19265181
1-[(2-chloro-5-methylphenoxy)methyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazole-3-carboxamide
CID 4776755
1-[(2-chloro-5-methylphenoxy)methyl]-N-(3-propan-2-yloxypropyl)pyrazole-3-carboxamide
CID 19275783
N-(3-chloro-2-methylphenyl)-1-[(2,5-dimethylphenoxy)methyl]pyrazole-3-carboxamide
CID 4776810
1-[(2,3-dichlorophenoxy)methyl]-N-(2,5-dimethylphenyl)pyrazole-3-carboxamide
CID 19269620
1-[(2-chloro-5-methylphenoxy)methyl]-N-prop-2-enylpyrazole-3-carboxamide
CID 19275546
1-[(2-bromo-4-chlorophenoxy)methyl]-N-(2,5-dimethylphenyl)pyrazole-3-carboxamide
CID 19274455
N-(5-chloro-2-methylphenyl)-1-[(2,4-dichlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19270117
1-[(2,5-dimethylphenoxy)methyl]-N-(2-methoxy-5-methylphenyl)pyrazole-3-carboxamide
CID 19582689

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-methylphenoxy)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)pyrazole-3-carboxamide?
The IUPAC name of 1-[(2-chloro-5-methylphenoxy)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)pyrazole-3-carboxamide (CID 19275598) is 1-[(2-chloro-5-methylphenoxy)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2-chloro-5-methylphenoxy)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2-chloro-5-methylphenoxy)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)pyrazole-3-carboxamide is Cc1ccc(Cl)c(OCn2ccc(C(=O)Nc3cc(C(C)C)c(O)cc3C)n2)c1.
What is the InChIKey of 1-[(2-chloro-5-methylphenoxy)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)pyrazole-3-carboxamide?
The InChIKey is DXPPEBNTLINIKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN3O3/c1-13(2)16-11-19(15(4)10-20(16)27)24-22(28)18-7-8-26(25-18)12-29-21-9-14(3)5-6-17(21)23/h5-11,13,27H,12H2,1-4H3,(H,24,28).
What are the key properties of 1-[(2-chloro-5-methylphenoxy)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)pyrazole-3-carboxamide?
1-[(2-chloro-5-methylphenoxy)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)pyrazole-3-carboxamide has a molecular weight of 413.91 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-methylphenoxy)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19275598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).