2,2,3,3,4,4,4-heptafluoro-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]butanamide

C10H9F7N4O3 — CID 19283156

IUPAC2,2,3,3,4,4,4-heptafluoro-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]butanamide
SMILESCc1cc([N+](=O)[O-])nn1CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F7N4O3/c1-5-4-6(21(23)24)19-20(5)3-2-18-7(22)8(11,12)9(13,14)10(15,16)17/h4H,2-3H2,1H3,(H,18,22)
InChIKeyKMEMAKZIKDEJKP-UHFFFAOYSA-N
MW366.19 g/mol
LogP2.05
Rot. Bonds6

About 2,2,3,3,4,4,4-heptafluoro-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]butanamide

2,2,3,3,4,4,4-heptafluoro-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]butanamide (PubChem CID 19283156) has the molecular formula C10H9F7N4O3 and a molecular weight of 366.19 g/mol. Its IUPAC name is 2,2,3,3,4,4,4-heptafluoro-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]butanamide.

Molecular Properties

Compound Name2,2,3,3,4,4,4-heptafluoro-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]butanamide
PubChem CID19283156
Molecular FormulaC10H9F7N4O3
Molecular Weight366.19 g/mol
Exact Mass366.06
IUPAC Name2,2,3,3,4,4,4-heptafluoro-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]butanamide
SMILESCc1cc([N+](=O)[O-])nn1CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C10H9F7N4O3/c1-5-4-6(21(23)24)19-20(5)3-2-18-7(22)8(11,12)9(13,14)10(15,16)17/h4H,2-3H2,1H3,(H,18,22)
InChIKeyKMEMAKZIKDEJKP-UHFFFAOYSA-N
XLogP2.05
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.19
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]butanamide?
The IUPAC name of 2,2,3,3,4,4,4-heptafluoro-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]butanamide (CID 19283156) is 2,2,3,3,4,4,4-heptafluoro-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]butanamide.
What is the SMILES notation for 2,2,3,3,4,4,4-heptafluoro-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]butanamide?
The canonical SMILES for 2,2,3,3,4,4,4-heptafluoro-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]butanamide is Cc1cc([N+](=O)[O-])nn1CCNC(=O)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 2,2,3,3,4,4,4-heptafluoro-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]butanamide?
The InChIKey is KMEMAKZIKDEJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F7N4O3/c1-5-4-6(21(23)24)19-20(5)3-2-18-7(22)8(11,12)9(13,14)10(15,16)17/h4H,2-3H2,1H3,(H,18,22).
What are the key properties of 2,2,3,3,4,4,4-heptafluoro-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]butanamide?
2,2,3,3,4,4,4-heptafluoro-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]butanamide has a molecular weight of 366.19 g/mol, XLogP of 2.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,3,3,4,4,4-heptafluoro-N-[2-(5-methyl-3-nitropyrazol-1-yl)ethyl]butanamide is sourced from PubChem (CID 19283156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).