1-[(2-nitrophenoxy)methyl]-N-prop-2-enylpyrazole-3-carboxamide

C14H14N4O4 — CID 19273956

IUPAC1-[(2-nitrophenoxy)methyl]-N-prop-2-enylpyrazole-3-carboxamide
SMILESC=CCNC(=O)c1ccn(COc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C14H14N4O4/c1-2-8-15-14(19)11-7-9-17(16-11)10-22-13-6-4-3-5-12(13)18(20)21/h2-7,9H,1,8,10H2,(H,15,19)
InChIKeyVVATWNSFAGUMOA-UHFFFAOYSA-N
MW302.29 g/mol
LogP1.74
Rot. Bonds7

About 1-[(2-nitrophenoxy)methyl]-N-prop-2-enylpyrazole-3-carboxamide

1-[(2-nitrophenoxy)methyl]-N-prop-2-enylpyrazole-3-carboxamide (PubChem CID 19273956) has the molecular formula C14H14N4O4 and a molecular weight of 302.29 g/mol. Its IUPAC name is 1-[(2-nitrophenoxy)methyl]-N-prop-2-enylpyrazole-3-carboxamide.

Molecular Properties

Compound Name1-[(2-nitrophenoxy)methyl]-N-prop-2-enylpyrazole-3-carboxamide
PubChem CID19273956
Molecular FormulaC14H14N4O4
Molecular Weight302.29 g/mol
Exact Mass302.10
IUPAC Name1-[(2-nitrophenoxy)methyl]-N-prop-2-enylpyrazole-3-carboxamide
SMILESC=CCNC(=O)c1ccn(COc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C14H14N4O4/c1-2-8-15-14(19)11-7-9-17(16-11)10-22-13-6-4-3-5-12(13)18(20)21/h2-7,9H,1,8,10H2,(H,15,19)
InChIKeyVVATWNSFAGUMOA-UHFFFAOYSA-N
XLogP1.74
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-ethyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274189
1-[(2-methylphenoxy)methyl]-N-prop-2-enylpyrazole-3-carboxamide
CID 19277357
1-[(2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 19274039
N-hexyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 17023112
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
1-(2-nitrophenyl)-N-prop-2-enylpyrazole-3-carboxamide
CID 64590411
N-(3-hydroxyphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19279547
1-[(2-nitrophenoxy)methyl]-N-(2,3,5,6-tetrafluorophenyl)pyrazole-3-carboxamide
CID 19273935
N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274133
N-(2,4-dimethylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 4776757
1-(methoxymethyl)-N-prop-2-enylpyrazole-3-carboxamide
CID 19270743

Frequently Asked Questions

What is the IUPAC name of 1-[(2-nitrophenoxy)methyl]-N-prop-2-enylpyrazole-3-carboxamide?
The IUPAC name of 1-[(2-nitrophenoxy)methyl]-N-prop-2-enylpyrazole-3-carboxamide (CID 19273956) is 1-[(2-nitrophenoxy)methyl]-N-prop-2-enylpyrazole-3-carboxamide.
What is the SMILES notation for 1-[(2-nitrophenoxy)methyl]-N-prop-2-enylpyrazole-3-carboxamide?
The canonical SMILES for 1-[(2-nitrophenoxy)methyl]-N-prop-2-enylpyrazole-3-carboxamide is C=CCNC(=O)c1ccn(COc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of 1-[(2-nitrophenoxy)methyl]-N-prop-2-enylpyrazole-3-carboxamide?
The InChIKey is VVATWNSFAGUMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4/c1-2-8-15-14(19)11-7-9-17(16-11)10-22-13-6-4-3-5-12(13)18(20)21/h2-7,9H,1,8,10H2,(H,15,19).
What are the key properties of 1-[(2-nitrophenoxy)methyl]-N-prop-2-enylpyrazole-3-carboxamide?
1-[(2-nitrophenoxy)methyl]-N-prop-2-enylpyrazole-3-carboxamide has a molecular weight of 302.29 g/mol, XLogP of 1.74, 7 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-prop-2-enylpyrazole-3-carboxamide is sourced from PubChem (CID 19273956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).