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

C13H14N4O4 — CID 19274189

IUPACN-ethyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
SMILESCCNC(=O)c1ccn(COc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H14N4O4/c1-2-14-13(18)10-7-8-16(15-10)9-21-12-6-4-3-5-11(12)17(19)20/h3-8H,2,9H2,1H3,(H,14,18)
InChIKeyDSCAXCQRQHPEBD-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.58
Rot. Bonds6

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

N-ethyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide (PubChem CID 19274189) has the molecular formula C13H14N4O4 and a molecular weight of 290.28 g/mol. Its IUPAC name is N-ethyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-ethyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
PubChem CID19274189
Molecular FormulaC13H14N4O4
Molecular Weight290.28 g/mol
Exact Mass290.10
IUPAC NameN-ethyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
SMILESCCNC(=O)c1ccn(COc2ccccc2[N+](=O)[O-])n1
InChIInChI=1S/C13H14N4O4/c1-2-14-13(18)10-7-8-16(15-10)9-21-12-6-4-3-5-11(12)17(19)20/h3-8H,2,9H2,1H3,(H,14,18)
InChIKeyDSCAXCQRQHPEBD-UHFFFAOYSA-N
XLogP1.58
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.58
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

N-hexyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 17023112
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
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
N-(3-methoxy-5-nitrophenyl)-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide
CID 19274018
1-[(2-nitrophenoxy)methyl]-N-[1-(4-pyrrol-1-ylphenyl)ethyl]pyrazole-3-carboxamide
CID 19274107

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The IUPAC name of N-ethyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide (CID 19274189) is N-ethyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-ethyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The canonical SMILES for N-ethyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide is CCNC(=O)c1ccn(COc2ccccc2[N+](=O)[O-])n1.
What is the InChIKey of N-ethyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
The InChIKey is DSCAXCQRQHPEBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O4/c1-2-14-13(18)10-7-8-16(15-10)9-21-12-6-4-3-5-11(12)17(19)20/h3-8H,2,9H2,1H3,(H,14,18).
What are the key properties of N-ethyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide?
N-ethyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide has a molecular weight of 290.28 g/mol, XLogP of 1.58, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-[(2-nitrophenoxy)methyl]pyrazole-3-carboxamide is sourced from PubChem (CID 19274189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).