1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carbaldehyde

C10H13F3N2O2 — CID 82788457

IUPAC1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carbaldehyde
SMILESCc1nn(C)c(OCCCC(F)(F)F)c1C=O
InChIInChI=1S/C10H13F3N2O2/c1-7-8(6-16)9(15(2)14-7)17-5-3-4-10(11,12)13/h6H,3-5H2,1-2H3
InChIKeyOTMOEGCXANFQQK-UHFFFAOYSA-N
MW250.22 g/mol
LogP2.26
Rot. Bonds5

About 1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carbaldehyde

1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carbaldehyde (PubChem CID 82788457) has the molecular formula C10H13F3N2O2 and a molecular weight of 250.22 g/mol. Its IUPAC name is 1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carbaldehyde
PubChem CID82788457
Molecular FormulaC10H13F3N2O2
Molecular Weight250.22 g/mol
Exact Mass250.09
IUPAC Name1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carbaldehyde
SMILESCc1nn(C)c(OCCCC(F)(F)F)c1C=O
InChIInChI=1S/C10H13F3N2O2/c1-7-8(6-16)9(15(2)14-7)17-5-3-4-10(11,12)13/h6H,3-5H2,1-2H3
InChIKeyOTMOEGCXANFQQK-UHFFFAOYSA-N
XLogP2.26
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carbaldehyde?
The IUPAC name of 1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carbaldehyde (CID 82788457) is 1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carbaldehyde?
The canonical SMILES for 1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carbaldehyde is Cc1nn(C)c(OCCCC(F)(F)F)c1C=O.
What is the InChIKey of 1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carbaldehyde?
The InChIKey is OTMOEGCXANFQQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O2/c1-7-8(6-16)9(15(2)14-7)17-5-3-4-10(11,12)13/h6H,3-5H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carbaldehyde?
1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carbaldehyde has a molecular weight of 250.22 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(4,4,4-trifluorobutoxy)pyrazole-4-carbaldehyde is sourced from PubChem (CID 82788457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).