1-butyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde

C9H11F3N2S — CID 174580627

IUPAC1-butyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde
SMILESCCCCn1nc(C(F)(F)F)cc1C=S
InChIInChI=1S/C9H11F3N2S/c1-2-3-4-14-7(6-15)5-8(13-14)9(10,11)12/h5-6H,2-4H2,1H3
InChIKeyXHFVTTFNOLLJAS-UHFFFAOYSA-N
MW236.26 g/mol
LogP3.05
Rot. Bonds4

About 1-butyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde

1-butyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde (PubChem CID 174580627) has the molecular formula C9H11F3N2S and a molecular weight of 236.26 g/mol. Its IUPAC name is 1-butyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde.

Molecular Properties

Compound Name1-butyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde
PubChem CID174580627
Molecular FormulaC9H11F3N2S
Molecular Weight236.26 g/mol
Exact Mass236.06
IUPAC Name1-butyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde
SMILESCCCCn1nc(C(F)(F)F)cc1C=S
InChIInChI=1S/C9H11F3N2S/c1-2-3-4-14-7(6-15)5-8(13-14)9(10,11)12/h5-6H,2-4H2,1H3
InChIKeyXHFVTTFNOLLJAS-UHFFFAOYSA-N
XLogP3.05
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-pentyl-3-(trifluoromethyl)pyrazole-5-carbaldehyde
CID 139675345
1-methyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde
CID 175261994
3-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypropan-1-amine
CID 46735267
4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butan-1-amine
CID 139944590
N-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]butane-1-sulfonamide
CID 22207672
1-(chloromethyl)-5-ethyl-3-(trifluoromethyl)pyrazole
CID 121211706
ethyl 4-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]butanoate
CID 25247509
1-ethyl-3-(trifluoromethyl)pyrazol-5-amine
CID 19623304
1,5-diethyl-3-(trifluoromethyl)pyrazole
CID 88973141
1-heptyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde
CID 139675123
1-methyl-5-tridecan-7-yl-3-(trifluoromethyl)pyrazole
CID 167093867
1-octyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde
CID 139674916

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde?
The IUPAC name of 1-butyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde (CID 174580627) is 1-butyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde.
What is the SMILES notation for 1-butyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde?
The canonical SMILES for 1-butyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde is CCCCn1nc(C(F)(F)F)cc1C=S.
What is the InChIKey of 1-butyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde?
The InChIKey is XHFVTTFNOLLJAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2S/c1-2-3-4-14-7(6-15)5-8(13-14)9(10,11)12/h5-6H,2-4H2,1H3.
What are the key properties of 1-butyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde?
1-butyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde has a molecular weight of 236.26 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde is sourced from PubChem (CID 174580627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).