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

C9H11F3N2O2 — CID 82955498

IUPAC1,3-dimethyl-5-(3,3,3-trifluoropropoxy)pyrazole-4-carbaldehyde
SMILESCc1nn(C)c(OCCC(F)(F)F)c1C=O
InChIInChI=1S/C9H11F3N2O2/c1-6-7(5-15)8(14(2)13-6)16-4-3-9(10,11)12/h5H,3-4H2,1-2H3
InChIKeyDXIIVQIOEVDIAL-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.87
Rot. Bonds4

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

1,3-dimethyl-5-(3,3,3-trifluoropropoxy)pyrazole-4-carbaldehyde (PubChem CID 82955498) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 1,3-dimethyl-5-(3,3,3-trifluoropropoxy)pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name1,3-dimethyl-5-(3,3,3-trifluoropropoxy)pyrazole-4-carbaldehyde
PubChem CID82955498
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name1,3-dimethyl-5-(3,3,3-trifluoropropoxy)pyrazole-4-carbaldehyde
SMILESCc1nn(C)c(OCCC(F)(F)F)c1C=O
InChIInChI=1S/C9H11F3N2O2/c1-6-7(5-15)8(14(2)13-6)16-4-3-9(10,11)12/h5H,3-4H2,1-2H3
InChIKeyDXIIVQIOEVDIAL-UHFFFAOYSA-N
XLogP1.87
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-5-(3,3,3-trifluoropropoxy)pyrazole-4-carbaldehyde?
The IUPAC name of 1,3-dimethyl-5-(3,3,3-trifluoropropoxy)pyrazole-4-carbaldehyde (CID 82955498) is 1,3-dimethyl-5-(3,3,3-trifluoropropoxy)pyrazole-4-carbaldehyde.
What is the SMILES notation for 1,3-dimethyl-5-(3,3,3-trifluoropropoxy)pyrazole-4-carbaldehyde?
The canonical SMILES for 1,3-dimethyl-5-(3,3,3-trifluoropropoxy)pyrazole-4-carbaldehyde is Cc1nn(C)c(OCCC(F)(F)F)c1C=O.
What is the InChIKey of 1,3-dimethyl-5-(3,3,3-trifluoropropoxy)pyrazole-4-carbaldehyde?
The InChIKey is DXIIVQIOEVDIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-6-7(5-15)8(14(2)13-6)16-4-3-9(10,11)12/h5H,3-4H2,1-2H3.
What are the key properties of 1,3-dimethyl-5-(3,3,3-trifluoropropoxy)pyrazole-4-carbaldehyde?
1,3-dimethyl-5-(3,3,3-trifluoropropoxy)pyrazole-4-carbaldehyde has a molecular weight of 236.19 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-5-(3,3,3-trifluoropropoxy)pyrazole-4-carbaldehyde is sourced from PubChem (CID 82955498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).