4-(1-cyclopropylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)benzaldehyde

C14H11F3N2O3S — CID 172994035

IUPAC4-(1-cyclopropylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(-c2cnn(S(=O)(=O)C3CC3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C14H11F3N2O3S/c15-14(16,17)13-5-9(8-20)1-4-12(13)10-6-18-19(7-10)23(21,22)11-2-3-11/h1,4-8,11H,2-3H2
InChIKeyHKDSTTGZOBJCMV-UHFFFAOYSA-N
MW344.31 g/mol
LogP2.72
Rot. Bonds4

About 4-(1-cyclopropylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)benzaldehyde

4-(1-cyclopropylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)benzaldehyde (PubChem CID 172994035) has the molecular formula C14H11F3N2O3S and a molecular weight of 344.31 g/mol. Its IUPAC name is 4-(1-cyclopropylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)benzaldehyde.

Molecular Properties

Compound Name4-(1-cyclopropylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)benzaldehyde
PubChem CID172994035
Molecular FormulaC14H11F3N2O3S
Molecular Weight344.31 g/mol
Exact Mass344.04
IUPAC Name4-(1-cyclopropylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)benzaldehyde
SMILESO=Cc1ccc(-c2cnn(S(=O)(=O)C3CC3)c2)c(C(F)(F)F)c1
InChIInChI=1S/C14H11F3N2O3S/c15-14(16,17)13-5-9(8-20)1-4-12(13)10-6-18-19(7-10)23(21,22)11-2-3-11/h1,4-8,11H,2-3H2
InChIKeyHKDSTTGZOBJCMV-UHFFFAOYSA-N
XLogP2.72
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.31
LogP ≤ 52.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(1-cyclopropylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)benzaldehyde?
The IUPAC name of 4-(1-cyclopropylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)benzaldehyde (CID 172994035) is 4-(1-cyclopropylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)benzaldehyde.
What is the SMILES notation for 4-(1-cyclopropylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)benzaldehyde?
The canonical SMILES for 4-(1-cyclopropylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)benzaldehyde is O=Cc1ccc(-c2cnn(S(=O)(=O)C3CC3)c2)c(C(F)(F)F)c1.
What is the InChIKey of 4-(1-cyclopropylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)benzaldehyde?
The InChIKey is HKDSTTGZOBJCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O3S/c15-14(16,17)13-5-9(8-20)1-4-12(13)10-6-18-19(7-10)23(21,22)11-2-3-11/h1,4-8,11H,2-3H2.
What are the key properties of 4-(1-cyclopropylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)benzaldehyde?
4-(1-cyclopropylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)benzaldehyde has a molecular weight of 344.31 g/mol, XLogP of 2.72, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-cyclopropylsulfonylpyrazol-4-yl)-3-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 172994035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).