1-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-4-nitropyrazole-5-carboxamide

C9H12F2N4O4 — CID 87925386

IUPAC1-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-4-nitropyrazole-5-carboxamide
SMILESCc1nn(CCOCC(F)F)c(C(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C9H12F2N4O4/c1-5-7(15(17)18)8(9(12)16)14(13-5)2-3-19-4-6(10)11/h6H,2-4H2,1H3,(H2,12,16)
InChIKeyHMDBMEUIQLNHIT-UHFFFAOYSA-N
MW278.21 g/mol
LogP0.48
Rot. Bonds7

About 1-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-4-nitropyrazole-5-carboxamide

1-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-4-nitropyrazole-5-carboxamide (PubChem CID 87925386) has the molecular formula C9H12F2N4O4 and a molecular weight of 278.21 g/mol. Its IUPAC name is 1-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-4-nitropyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-4-nitropyrazole-5-carboxamide
PubChem CID87925386
Molecular FormulaC9H12F2N4O4
Molecular Weight278.21 g/mol
Exact Mass278.08
IUPAC Name1-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-4-nitropyrazole-5-carboxamide
SMILESCc1nn(CCOCC(F)F)c(C(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C9H12F2N4O4/c1-5-7(15(17)18)8(9(12)16)14(13-5)2-3-19-4-6(10)11/h6H,2-4H2,1H3,(H2,12,16)
InChIKeyHMDBMEUIQLNHIT-UHFFFAOYSA-N
XLogP0.48
TPSA113.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.21
LogP ≤ 50.48
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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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-4-nitropyrazole-5-carboxamide?
The IUPAC name of 1-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-4-nitropyrazole-5-carboxamide (CID 87925386) is 1-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-4-nitropyrazole-5-carboxamide.
What is the SMILES notation for 1-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-4-nitropyrazole-5-carboxamide?
The canonical SMILES for 1-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-4-nitropyrazole-5-carboxamide is Cc1nn(CCOCC(F)F)c(C(N)=O)c1[N+](=O)[O-].
What is the InChIKey of 1-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-4-nitropyrazole-5-carboxamide?
The InChIKey is HMDBMEUIQLNHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F2N4O4/c1-5-7(15(17)18)8(9(12)16)14(13-5)2-3-19-4-6(10)11/h6H,2-4H2,1H3,(H2,12,16).
What are the key properties of 1-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-4-nitropyrazole-5-carboxamide?
1-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-4-nitropyrazole-5-carboxamide has a molecular weight of 278.21 g/mol, XLogP of 0.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,2-difluoroethoxy)ethyl]-3-methyl-4-nitropyrazole-5-carboxamide is sourced from PubChem (CID 87925386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).