N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-ethylpyrazole-3-carboxamide

C14H14F2N4O4 — CID 19262262

IUPACN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-ethylpyrazole-3-carboxamide
SMILESCCn1ccc(C(=O)Nc2cc(OCC(F)F)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H14F2N4O4/c1-2-19-4-3-12(18-19)14(21)17-9-5-10(20(22)23)7-11(6-9)24-8-13(15)16/h3-7,13H,2,8H2,1H3,(H,17,21)
InChIKeyYXHWWDNTWWCTAX-UHFFFAOYSA-N
MW340.29 g/mol
LogP2.71
Rot. Bonds7

About N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-ethylpyrazole-3-carboxamide

N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-ethylpyrazole-3-carboxamide (PubChem CID 19262262) has the molecular formula C14H14F2N4O4 and a molecular weight of 340.29 g/mol. Its IUPAC name is N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-ethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-ethylpyrazole-3-carboxamide
PubChem CID19262262
Molecular FormulaC14H14F2N4O4
Molecular Weight340.29 g/mol
Exact Mass340.10
IUPAC NameN-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-ethylpyrazole-3-carboxamide
SMILESCCn1ccc(C(=O)Nc2cc(OCC(F)F)cc([N+](=O)[O-])c2)n1
InChIInChI=1S/C14H14F2N4O4/c1-2-19-4-3-12(18-19)14(21)17-9-5-10(20(22)23)7-11(6-9)24-8-13(15)16/h3-7,13H,2,8H2,1H3,(H,17,21)
InChIKeyYXHWWDNTWWCTAX-UHFFFAOYSA-N
XLogP2.71
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.29
LogP ≤ 52.71
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-ethylpyrazole-3-carboxamide?
The IUPAC name of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-ethylpyrazole-3-carboxamide (CID 19262262) is N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-ethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-ethylpyrazole-3-carboxamide?
The canonical SMILES for N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-ethylpyrazole-3-carboxamide is CCn1ccc(C(=O)Nc2cc(OCC(F)F)cc([N+](=O)[O-])c2)n1.
What is the InChIKey of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-ethylpyrazole-3-carboxamide?
The InChIKey is YXHWWDNTWWCTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F2N4O4/c1-2-19-4-3-12(18-19)14(21)17-9-5-10(20(22)23)7-11(6-9)24-8-13(15)16/h3-7,13H,2,8H2,1H3,(H,17,21).
What are the key properties of N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-ethylpyrazole-3-carboxamide?
N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-ethylpyrazole-3-carboxamide has a molecular weight of 340.29 g/mol, XLogP of 2.71, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2,2-difluoroethoxy)-5-nitrophenyl]-1-ethylpyrazole-3-carboxamide is sourced from PubChem (CID 19262262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).