1-isocyanatopentane;1-(trifluoromethyl)pyrazole

C10H14F3N3O — CID 174859892

IUPAC1-isocyanatopentane;1-(trifluoromethyl)pyrazole
SMILESCCCCCN=C=O.FC(F)(F)n1cccn1
InChIInChI=1S/C6H11NO.C4H3F3N2/c1-2-3-4-5-7-6-8;5-4(6,7)9-3-1-2-8-9/h2-5H2,1H3;1-3H
InChIKeyADKBADSVAOGTAV-UHFFFAOYSA-N
MW249.24 g/mol
LogP2.87
Rot. Bonds4

About 1-isocyanatopentane;1-(trifluoromethyl)pyrazole

1-isocyanatopentane;1-(trifluoromethyl)pyrazole (PubChem CID 174859892) has the molecular formula C10H14F3N3O and a molecular weight of 249.24 g/mol. Its IUPAC name is 1-isocyanatopentane;1-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-isocyanatopentane;1-(trifluoromethyl)pyrazole
PubChem CID174859892
Molecular FormulaC10H14F3N3O
Molecular Weight249.24 g/mol
Exact Mass249.11
IUPAC Name1-isocyanatopentane;1-(trifluoromethyl)pyrazole
SMILESCCCCCN=C=O.FC(F)(F)n1cccn1
InChIInChI=1S/C6H11NO.C4H3F3N2/c1-2-3-4-5-7-6-8;5-4(6,7)9-3-1-2-8-9/h2-5H2,1H3;1-3H
InChIKeyADKBADSVAOGTAV-UHFFFAOYSA-N
XLogP2.87
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.24
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1-isocyanatodotriacontane
CID 87857577
formaldehyde;1-(trifluoromethyl)pyrazole
CID 159602830
1-isocyanatopentane;isocyanic acid
CID 88728305
3,3,4,4-tetrafluoro-1-isocyanatononane
CID 159006949
isocyanatobenzene;1-isocyanatopentane;1-isocyanatopropane
CID 174923559
1-isocyanatooctadecane;phenylmethanol
CID 88770612
1,10-diisocyanatodecane;1,12-diisocyanatododecane
CID 126503786
1,15-diisocyanatopentadecane
CID 14454785
1,6-diisocyanatohexane;1,5-diisocyanatopentane
CID 23110384
5-butyl-1,5-diisocyanatononane
CID 87324424
1,8-diisocyanato-4-(isocyanatomethyl)octane;1-isocyanatononane
CID 18694582
1-(1,1,2,2-tetrafluoropropyl)pyrazole
CID 137473825

Frequently Asked Questions

What is the IUPAC name of 1-isocyanatopentane;1-(trifluoromethyl)pyrazole?
The IUPAC name of 1-isocyanatopentane;1-(trifluoromethyl)pyrazole (CID 174859892) is 1-isocyanatopentane;1-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-isocyanatopentane;1-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-isocyanatopentane;1-(trifluoromethyl)pyrazole is CCCCCN=C=O.FC(F)(F)n1cccn1.
What is the InChIKey of 1-isocyanatopentane;1-(trifluoromethyl)pyrazole?
The InChIKey is ADKBADSVAOGTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO.C4H3F3N2/c1-2-3-4-5-7-6-8;5-4(6,7)9-3-1-2-8-9/h2-5H2,1H3;1-3H.
What are the key properties of 1-isocyanatopentane;1-(trifluoromethyl)pyrazole?
1-isocyanatopentane;1-(trifluoromethyl)pyrazole has a molecular weight of 249.24 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanatopentane;1-(trifluoromethyl)pyrazole is sourced from PubChem (CID 174859892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).