1-[(2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide

C14H16N4O4 — CID 19274039

IUPAC1-[(2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)NC(=O)c1ccn(COc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C14H16N4O4/c1-10(2)15-14(19)11-7-8-17(16-11)9-22-13-6-4-3-5-12(13)18(20)21/h3-8,10H,9H2,1-2H3,(H,15,19)
InChIKeyYRSFDJXAAILRNZ-UHFFFAOYSA-N
MW304.31 g/mol
LogP1.97
Rot. Bonds6

About 1-[(2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide

1-[(2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide (PubChem CID 19274039) has the molecular formula C14H16N4O4 and a molecular weight of 304.31 g/mol. Its IUPAC name is 1-[(2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
PubChem CID19274039
Molecular FormulaC14H16N4O4
Molecular Weight304.31 g/mol
Exact Mass304.12
IUPAC Name1-[(2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
SMILESCC(C)NC(=O)c1ccn(COc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C14H16N4O4/c1-10(2)15-14(19)11-7-8-17(16-11)9-22-13-6-4-3-5-12(13)18(20)21/h3-8,10H,9H2,1-2H3,(H,15,19)
InChIKeyYRSFDJXAAILRNZ-UHFFFAOYSA-N
XLogP1.97
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(5-fluoro-2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 19280550
N-ethyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274189
1-[(2-nitrophenoxy)methyl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]pyrazole-3-carboxamide
CID 19274107
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-[(1-ethylpyrazol-3-yl)methyl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274122
N-[1,3-dihydroxy-1-(4-nitrophenyl)propan-2-yl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274142
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
1-[(2-nitrophenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide
CID 19273935
N-(3-hydroxyphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19279547

Frequently Asked Questions

What is the IUPAC name of 1-[(2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide?
The IUPAC name of 1-[(2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide (CID 19274039) is 1-[(2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide?
The canonical SMILES for 1-[(2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide is CC(C)NC(=O)c1ccn(COc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of 1-[(2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide?
The InChIKey is YRSFDJXAAILRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O4/c1-10(2)15-14(19)11-7-8-17(16-11)9-22-13-6-4-3-5-12(13)18(20)21/h3-8,10H,9H2,1-2H3,(H,15,19).
What are the key properties of 1-[(2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide?
1-[(2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide has a molecular weight of 304.31 g/mol, XLogP of 1.97, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide is sourced from PubChem (CID 19274039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).