1-[(2-nitrophenoxy)methyl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]pyrazole-3-carboxamide

C23H21N5O4 — CID 19274107

IUPAC1-[(2-nitrophenoxy)methyl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]pyrazole-3-carboxamide
SMILESCC(NC(=O)c1ccn(COc2ccccc2[N+](=O)[O-])n1)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C23H21N5O4/c1-17(18-8-10-19(11-9-18)26-13-4-5-14-26)24-23(29)20-12-15-27(25-20)16-32-22-7-3-2-6-21(22)28(30)31/h2-15,17H,16H2,1H3,(H,24,29)
InChIKeyVUOZZVQZURRVLS-UHFFFAOYSA-N
MW431.45 g/mol
LogP4.11
Rot. Bonds8

About 1-[(2-nitrophenoxy)methyl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]pyrazole-3-carboxamide

1-[(2-nitrophenoxy)methyl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]pyrazole-3-carboxamide (PubChem CID 19274107) has the molecular formula C23H21N5O4 and a molecular weight of 431.45 g/mol. Its IUPAC name is 1-[(2-nitrophenoxy)methyl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-nitrophenoxy)methyl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]pyrazole-3-carboxamide
PubChem CID19274107
Molecular FormulaC23H21N5O4
Molecular Weight431.45 g/mol
Exact Mass431.16
IUPAC Name1-[(2-nitrophenoxy)methyl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]pyrazole-3-carboxamide
SMILESCC(NC(=O)c1ccn(COc2ccccc2[N+](=O)[O-])n1)c1ccc(-n2cccc2)cc1
InChIInChI=1S/C23H21N5O4/c1-17(18-8-10-19(11-9-18)26-13-4-5-14-26)24-23(29)20-12-15-27(25-20)16-32-22-7-3-2-6-21(22)28(30)31/h2-15,17H,16H2,1H3,(H,24,29)
InChIKeyVUOZZVQZURRVLS-UHFFFAOYSA-N
XLogP4.11
TPSA104.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.45
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 19274039
N-ethyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274189
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274142
N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]-2-(2-nitrophenoxy)acetamide
CID 25352048
N-[(1-ethylpyrazol-3-yl)methyl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274122
1-[(5-fluoro-2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 19280550
1-(phenoxymethyl)-N-[1-(3-pyrrol-1-ylphenyl)ethyl]pyrazole-3-carboxamide
CID 19271197
N-hexyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 17023112
1-[(2-nitrophenoxy)methyl]-N-prop-2-enylpyrazole-3-carboxamide
CID 19273956
1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19273936
N-(2,4-dimethylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 4776757
N-(4-hydroxy-2-methyl-5-propan-2-ylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274011

Frequently Asked Questions

What is the IUPAC name of 1-[(2-nitrophenoxy)methyl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]pyrazole-3-carboxamide?
The IUPAC name of 1-[(2-nitrophenoxy)methyl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]pyrazole-3-carboxamide (CID 19274107) is 1-[(2-nitrophenoxy)methyl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2-nitrophenoxy)methyl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]pyrazole-3-carboxamide?
The canonical SMILES for 1-[(2-nitrophenoxy)methyl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]pyrazole-3-carboxamide is CC(NC(=O)c1ccn(COc2ccccc2[N+](=O)[O-])n1)c1ccc(-n2cccc2)cc1.
What is the InChIKey of 1-[(2-nitrophenoxy)methyl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]pyrazole-3-carboxamide?
The InChIKey is VUOZZVQZURRVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O4/c1-17(18-8-10-19(11-9-18)26-13-4-5-14-26)24-23(29)20-12-15-27(25-20)16-32-22-7-3-2-6-21(22)28(30)31/h2-15,17H,16H2,1H3,(H,24,29).
What are the key properties of 1-[(2-nitrophenoxy)methyl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]pyrazole-3-carboxamide?
1-[(2-nitrophenoxy)methyl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]pyrazole-3-carboxamide has a molecular weight of 431.45 g/mol, XLogP of 4.11, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-nitrophenoxy)methyl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19274107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).