N-(3,3,4,4-tetrafluorobutan-2-yl)-5-(tetrazol-1-yl)-1H-pyrazole-4-carboxamide

C9H9F4N7O — CID 166386838

IUPACN-(3,3,4,4-tetrafluorobutan-2-yl)-5-(tetrazol-1-yl)-1H-pyrazole-4-carboxamide
SMILESCC(NC(=O)c1cn[nH]c1-n1cnnn1)C(F)(F)C(F)F
InChIInChI=1S/C9H9F4N7O/c1-4(9(12,13)8(10)11)16-7(21)5-2-14-17-6(5)20-3-15-18-19-20/h2-4,8H,1H3,(H,14,17)(H,16,21)
InChIKeyYYSXNVDZMAURGL-UHFFFAOYSA-N
MW307.21 g/mol
LogP0.40
Rot. Bonds5

About N-(3,3,4,4-tetrafluorobutan-2-yl)-5-(tetrazol-1-yl)-1H-pyrazole-4-carboxamide

N-(3,3,4,4-tetrafluorobutan-2-yl)-5-(tetrazol-1-yl)-1H-pyrazole-4-carboxamide (PubChem CID 166386838) has the molecular formula C9H9F4N7O and a molecular weight of 307.21 g/mol. Its IUPAC name is N-(3,3,4,4-tetrafluorobutan-2-yl)-5-(tetrazol-1-yl)-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3,3,4,4-tetrafluorobutan-2-yl)-5-(tetrazol-1-yl)-1H-pyrazole-4-carboxamide
PubChem CID166386838
Molecular FormulaC9H9F4N7O
Molecular Weight307.21 g/mol
Exact Mass307.08
IUPAC NameN-(3,3,4,4-tetrafluorobutan-2-yl)-5-(tetrazol-1-yl)-1H-pyrazole-4-carboxamide
SMILESCC(NC(=O)c1cn[nH]c1-n1cnnn1)C(F)(F)C(F)F
InChIInChI=1S/C9H9F4N7O/c1-4(9(12,13)8(10)11)16-7(21)5-2-14-17-6(5)20-3-15-18-19-20/h2-4,8H,1H3,(H,14,17)(H,16,21)
InChIKeyYYSXNVDZMAURGL-UHFFFAOYSA-N
XLogP0.40
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.21
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3,3,4,4-tetrafluorobutan-2-yl)-5-(tetrazol-1-yl)-1H-pyrazole-4-carboxamide?
The IUPAC name of N-(3,3,4,4-tetrafluorobutan-2-yl)-5-(tetrazol-1-yl)-1H-pyrazole-4-carboxamide (CID 166386838) is N-(3,3,4,4-tetrafluorobutan-2-yl)-5-(tetrazol-1-yl)-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-(3,3,4,4-tetrafluorobutan-2-yl)-5-(tetrazol-1-yl)-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-(3,3,4,4-tetrafluorobutan-2-yl)-5-(tetrazol-1-yl)-1H-pyrazole-4-carboxamide is CC(NC(=O)c1cn[nH]c1-n1cnnn1)C(F)(F)C(F)F.
What is the InChIKey of N-(3,3,4,4-tetrafluorobutan-2-yl)-5-(tetrazol-1-yl)-1H-pyrazole-4-carboxamide?
The InChIKey is YYSXNVDZMAURGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F4N7O/c1-4(9(12,13)8(10)11)16-7(21)5-2-14-17-6(5)20-3-15-18-19-20/h2-4,8H,1H3,(H,14,17)(H,16,21).
What are the key properties of N-(3,3,4,4-tetrafluorobutan-2-yl)-5-(tetrazol-1-yl)-1H-pyrazole-4-carboxamide?
N-(3,3,4,4-tetrafluorobutan-2-yl)-5-(tetrazol-1-yl)-1H-pyrazole-4-carboxamide has a molecular weight of 307.21 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3,4,4-tetrafluorobutan-2-yl)-5-(tetrazol-1-yl)-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 166386838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).