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

C21H22ClN3O3 — CID 19507079

IUPAC2-[(2-chlorophenoxy)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)pyrazole-3-carboxamide
SMILESCc1cc(O)c(C(C)C)cc1NC(=O)c1ccnn1COc1ccccc1Cl
InChIInChI=1S/C21H22ClN3O3/c1-13(2)15-11-17(14(3)10-19(15)26)24-21(27)18-8-9-23-25(18)12-28-20-7-5-4-6-16(20)22/h4-11,13,26H,12H2,1-3H3,(H,24,27)
InChIKeyJVGHAFRTSXHUSK-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.96
Rot. Bonds6

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

2-[(2-chlorophenoxy)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)pyrazole-3-carboxamide (PubChem CID 19507079) has the molecular formula C21H22ClN3O3 and a molecular weight of 399.88 g/mol. Its IUPAC name is 2-[(2-chlorophenoxy)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)pyrazole-3-carboxamide.

Molecular Properties

Compound Name2-[(2-chlorophenoxy)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)pyrazole-3-carboxamide
PubChem CID19507079
Molecular FormulaC21H22ClN3O3
Molecular Weight399.88 g/mol
Exact Mass399.13
IUPAC Name2-[(2-chlorophenoxy)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)pyrazole-3-carboxamide
SMILESCc1cc(O)c(C(C)C)cc1NC(=O)c1ccnn1COc1ccccc1Cl
InChIInChI=1S/C21H22ClN3O3/c1-13(2)15-11-17(14(3)10-19(15)26)24-21(27)18-8-9-23-25(18)12-28-20-7-5-4-6-16(20)22/h4-11,13,26H,12H2,1-3H3,(H,24,27)
InChIKeyJVGHAFRTSXHUSK-UHFFFAOYSA-N
XLogP4.96
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.96
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

2-[(2-chlorophenoxy)methyl]-N-(2,3,4,5,6-pentafluorophenyl)pyrazole-3-carboxamide
CID 19507080
2-[(2-chlorophenoxy)methyl]-N-[2-(difluoromethoxy)-4-fluorophenyl]pyrazole-3-carboxamide
CID 19507288
2-[(2-chlorophenoxy)methyl]-N-(4-ethoxyphenyl)pyrazole-3-carboxamide
CID 19507055
2-[(2-chlorophenoxy)methyl]-N-[2-(4-chlorophenyl)sulfanylphenyl]pyrazole-3-carboxamide
CID 19507015
1-[(2-chloro-5-methylphenoxy)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)pyrazole-3-carboxamide
CID 19275598
2-[(2-chlorophenoxy)methyl]-N-[4-(diethylamino)phenyl]pyrazole-3-carboxamide
CID 19507003
2-[(2-chlorophenoxy)methyl]-N-(2-hydroxyethyl)pyrazole-3-carboxamide
CID 19507070
2-[(2-chlorophenoxy)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyrazole-3-carboxamide
CID 19507154
N-(5-bromo-2-pyridinyl)-2-[(2-chlorophenoxy)methyl]pyrazole-3-carboxamide
CID 19507012
N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274011
2-[(2-chlorophenoxy)methyl]-N-[1-(ethoxymethyl)pyrazol-4-yl]pyrazole-3-carboxamide
CID 19507277
2-[(2-chlorophenoxy)methyl]-N-(2,6-dibromo-4-nitrophenyl)pyrazole-3-carboxamide
CID 19507024

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenoxy)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)pyrazole-3-carboxamide?
The IUPAC name of 2-[(2-chlorophenoxy)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)pyrazole-3-carboxamide (CID 19507079) is 2-[(2-chlorophenoxy)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)pyrazole-3-carboxamide.
What is the SMILES notation for 2-[(2-chlorophenoxy)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)pyrazole-3-carboxamide?
The canonical SMILES for 2-[(2-chlorophenoxy)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)pyrazole-3-carboxamide is Cc1cc(O)c(C(C)C)cc1NC(=O)c1ccnn1COc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenoxy)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)pyrazole-3-carboxamide?
The InChIKey is JVGHAFRTSXHUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3/c1-13(2)15-11-17(14(3)10-19(15)26)24-21(27)18-8-9-23-25(18)12-28-20-7-5-4-6-16(20)22/h4-11,13,26H,12H2,1-3H3,(H,24,27).
What are the key properties of 2-[(2-chlorophenoxy)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)pyrazole-3-carboxamide?
2-[(2-chlorophenoxy)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)pyrazole-3-carboxamide has a molecular weight of 399.88 g/mol, XLogP of 4.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenoxy)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)pyrazole-3-carboxamide is sourced from PubChem (CID 19507079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).