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

C21H22N4O5 — CID 19274011

IUPACN-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
SMILESCc1cc(O)c(C(C)C)cc1NC(=O)c1ccn(COc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C21H22N4O5/c1-13(2)15-11-17(14(3)10-19(15)26)22-21(27)16-8-9-24(23-16)12-30-20-7-5-4-6-18(20)25(28)29/h4-11,13,26H,12H2,1-3H3,(H,22,27)
InChIKeyQGZCHWBDDVZDJK-UHFFFAOYSA-N
MW410.43 g/mol
LogP4.22
Rot. Bonds7

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

N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19274011) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19274011
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC NameN-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
SMILESCc1cc(O)c(C(C)C)cc1NC(=O)c1ccn(COc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C21H22N4O5/c1-13(2)15-11-17(14(3)10-19(15)26)22-21(27)16-8-9-24(23-16)12-30-20-7-5-4-6-18(20)25(28)29/h4-11,13,26H,12H2,1-3H3,(H,22,27)
InChIKeyQGZCHWBDDVZDJK-UHFFFAOYSA-N
XLogP4.22
TPSA119.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', '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-(2,4-dimethylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 4776757
1-[(2-chloro-5-methylphenoxy)methyl]-N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)pyrazole-3-carboxamide
CID 19275598
1-[(2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 19274039
N-(3-hydroxyphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19279547
1-[(5-fluoro-2-nitrophenoxy)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide
CID 19280590
N-ethyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274189
1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19273936
1-[(2-nitrophenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide
CID 19273935
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274179
N-(3-methoxy-5-nitrophenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274018
1-[(2,4-difluorophenoxy)methyl]-N-(2-nitrophenyl)pyrazole-3-carboxamide
CID 19279998
1-[(2-chlorophenoxy)methyl]-N-(4-methyl-3,5-dinitrophenyl)pyrazole-3-carboxamide
CID 19265259

Frequently Asked Questions

What is the IUPAC name of N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide (CID 19274011) is N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide is Cc1cc(O)c(C(C)C)cc1NC(=O)c1ccn(COc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is QGZCHWBDDVZDJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-13(2)15-11-17(14(3)10-19(15)26)22-21(27)16-8-9-24(23-16)12-30-20-7-5-4-6-18(20)25(28)29/h4-11,13,26H,12H2,1-3H3,(H,22,27).
What are the key properties of N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 410.43 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19274011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).