N-hexyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide

C17H22N4O4 — CID 17023112

IUPACN-hexyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
SMILESCCCCCCNC(=O)c1ccn(COc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C17H22N4O4/c1-2-3-4-7-11-18-17(22)14-10-12-20(19-14)13-25-16-9-6-5-8-15(16)21(23)24/h5-6,8-10,12H,2-4,7,11,13H2,1H3,(H,18,22)
InChIKeyHCZQZYCEDZBDRG-UHFFFAOYSA-N
MW346.39 g/mol
LogP3.14
Rot. Bonds10

About N-hexyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide

N-hexyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 17023112) has the molecular formula C17H22N4O4 and a molecular weight of 346.39 g/mol. Its IUPAC name is N-hexyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-hexyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
PubChem CID17023112
Molecular FormulaC17H22N4O4
Molecular Weight346.39 g/mol
Exact Mass346.16
IUPAC NameN-hexyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
SMILESCCCCCCNC(=O)c1ccn(COc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C17H22N4O4/c1-2-3-4-7-11-18-17(22)14-10-12-20(19-14)13-25-16-9-6-5-8-15(16)21(23)24/h5-6,8-10,12H,2-4,7,11,13H2,1H3,(H,18,22)
InChIKeyHCZQZYCEDZBDRG-UHFFFAOYSA-N
XLogP3.14
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.39
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-chlorophenoxy)methyl]-N-octadecylpyrazole-3-carboxamide
CID 19265104
N-[(1-ethylpyrazol-3-yl)methyl]-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274122
1-[(2-nitrophenoxy)methyl]-N-propan-2-ylpyrazole-3-carboxamide
CID 19274039
1-[(2-nitrophenoxy)methyl]-N-prop-2-enylpyrazole-3-carboxamide
CID 19273956
1-[(2-nitrophenoxy)methyl]-N-(4-nitrophenyl)pyrazole-3-carboxamide
CID 19273936
1-[(4-fluorophenoxy)methyl]-N-hexylpyrazole-3-carboxamide
CID 19269231
N-(2,4-dimethylphenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 4776757
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
N-(4,5-dimethyl-1,3-thiazol-2-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274179
N-(1-benzyl-1,2,4-triazol-3-yl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274133

Frequently Asked Questions

What is the IUPAC name of N-hexyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-hexyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide (CID 17023112) is N-hexyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-hexyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-hexyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide is CCCCCCNC(=O)c1ccn(COc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of N-hexyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is HCZQZYCEDZBDRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N4O4/c1-2-3-4-7-11-18-17(22)14-10-12-20(19-14)13-25-16-9-6-5-8-15(16)21(23)24/h5-6,8-10,12H,2-4,7,11,13H2,1H3,(H,18,22).
What are the key properties of N-hexyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
N-hexyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 346.39 g/mol, XLogP of 3.14, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-hexyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 17023112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).