1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl azide

C9H4F3N7O — CID 59580057

IUPAC1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl azide
SMILES[N-]=[N+]=NC(=O)c1cn(-c2ncccn2)nc1C(F)(F)F
InChIInChI=1S/C9H4F3N7O/c10-9(11,12)6-5(7(20)16-18-13)4-19(17-6)8-14-2-1-3-15-8/h1-4H
InChIKeyNMYJWRCSTAOKOX-UHFFFAOYSA-N
MW283.17 g/mol
LogP2.13
Rot. Bonds2

About 1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl azide

1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl azide (PubChem CID 59580057) has the molecular formula C9H4F3N7O and a molecular weight of 283.17 g/mol. Its IUPAC name is 1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl azide.

Molecular Properties

Compound Name1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl azide
PubChem CID59580057
Molecular FormulaC9H4F3N7O
Molecular Weight283.17 g/mol
Exact Mass283.04
IUPAC Name1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl azide
SMILES[N-]=[N+]=NC(=O)c1cn(-c2ncccn2)nc1C(F)(F)F
InChIInChI=1S/C9H4F3N7O/c10-9(11,12)6-5(7(20)16-18-13)4-19(17-6)8-14-2-1-3-15-8/h1-4H
InChIKeyNMYJWRCSTAOKOX-UHFFFAOYSA-N
XLogP2.13
TPSA109.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl azide?
The IUPAC name of 1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl azide (CID 59580057) is 1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl azide.
What is the SMILES notation for 1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl azide?
The canonical SMILES for 1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl azide is [N-]=[N+]=NC(=O)c1cn(-c2ncccn2)nc1C(F)(F)F.
What is the InChIKey of 1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl azide?
The InChIKey is NMYJWRCSTAOKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4F3N7O/c10-9(11,12)6-5(7(20)16-18-13)4-19(17-6)8-14-2-1-3-15-8/h1-4H.
What are the key properties of 1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl azide?
1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl azide has a molecular weight of 283.17 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrimidin-2-yl-3-(trifluoromethyl)pyrazole-4-carbonyl azide is sourced from PubChem (CID 59580057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).