1-pentyl-3-(trifluoromethyl)pyrazole-5-carbaldehyde

C10H13F3N2O — CID 139675345

IUPAC1-pentyl-3-(trifluoromethyl)pyrazole-5-carbaldehyde
SMILESCCCCCn1nc(C(F)(F)F)cc1C=O
InChIInChI=1S/C10H13F3N2O/c1-2-3-4-5-15-8(7-16)6-9(14-15)10(11,12)13/h6-7H,2-5H2,1H3
InChIKeyGFQKDDFWWUUUBV-UHFFFAOYSA-N
MW234.22 g/mol
LogP2.90
Rot. Bonds5

About 1-pentyl-3-(trifluoromethyl)pyrazole-5-carbaldehyde

1-pentyl-3-(trifluoromethyl)pyrazole-5-carbaldehyde (PubChem CID 139675345) has the molecular formula C10H13F3N2O and a molecular weight of 234.22 g/mol. Its IUPAC name is 1-pentyl-3-(trifluoromethyl)pyrazole-5-carbaldehyde.

Molecular Properties

Compound Name1-pentyl-3-(trifluoromethyl)pyrazole-5-carbaldehyde
PubChem CID139675345
Molecular FormulaC10H13F3N2O
Molecular Weight234.22 g/mol
Exact Mass234.10
IUPAC Name1-pentyl-3-(trifluoromethyl)pyrazole-5-carbaldehyde
SMILESCCCCCn1nc(C(F)(F)F)cc1C=O
InChIInChI=1S/C10H13F3N2O/c1-2-3-4-5-15-8(7-16)6-9(14-15)10(11,12)13/h6-7H,2-5H2,1H3
InChIKeyGFQKDDFWWUUUBV-UHFFFAOYSA-N
XLogP2.90
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.22
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-3-(trifluoromethyl)pyrazole-5-carbothialdehyde
CID 174580627
2-hexyl-5-methylpyrazole-3-carbaldehyde
CID 139675232
2-heptyl-5-methylpyrazole-3-carbaldehyde
CID 139675296
1-heptyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde
CID 139675123
1-octyl-5-(trifluoromethyl)pyrazole-3-carbaldehyde
CID 139674916
1-methoxy-3-(trifluoromethyl)pyrazole-5-carbaldehyde
CID 174914318
5-methyl-2-propylpyrazole-3-carbaldehyde
CID 102538374
3-[1-butyl-3-(trifluoromethyl)pyrazol-5-yl]oxypropan-1-amine
CID 46735267
1-heptyl-5-(trifluoromethyl)triazole-4-carbaldehyde
CID 82208094
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
N-hexyl-2-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]acetamide
CID 19519068

Frequently Asked Questions

What is the IUPAC name of 1-pentyl-3-(trifluoromethyl)pyrazole-5-carbaldehyde?
The IUPAC name of 1-pentyl-3-(trifluoromethyl)pyrazole-5-carbaldehyde (CID 139675345) is 1-pentyl-3-(trifluoromethyl)pyrazole-5-carbaldehyde.
What is the SMILES notation for 1-pentyl-3-(trifluoromethyl)pyrazole-5-carbaldehyde?
The canonical SMILES for 1-pentyl-3-(trifluoromethyl)pyrazole-5-carbaldehyde is CCCCCn1nc(C(F)(F)F)cc1C=O.
What is the InChIKey of 1-pentyl-3-(trifluoromethyl)pyrazole-5-carbaldehyde?
The InChIKey is GFQKDDFWWUUUBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O/c1-2-3-4-5-15-8(7-16)6-9(14-15)10(11,12)13/h6-7H,2-5H2,1H3.
What are the key properties of 1-pentyl-3-(trifluoromethyl)pyrazole-5-carbaldehyde?
1-pentyl-3-(trifluoromethyl)pyrazole-5-carbaldehyde has a molecular weight of 234.22 g/mol, XLogP of 2.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentyl-3-(trifluoromethyl)pyrazole-5-carbaldehyde is sourced from PubChem (CID 139675345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).