2-(1-cyclopropylsulfonylpyrazol-4-yl)-4,5-difluorobenzaldehyde

C13H10F2N2O3S — CID 172909510

IUPAC2-(1-cyclopropylsulfonylpyrazol-4-yl)-4,5-difluorobenzaldehyde
SMILESO=Cc1cc(F)c(F)cc1-c1cnn(S(=O)(=O)C2CC2)c1
InChIInChI=1S/C13H10F2N2O3S/c14-12-3-8(7-18)11(4-13(12)15)9-5-16-17(6-9)21(19,20)10-1-2-10/h3-7,10H,1-2H2
InChIKeyDJLSQRBYEQUNDF-UHFFFAOYSA-N
MW312.30 g/mol
LogP1.98
Rot. Bonds4

About 2-(1-cyclopropylsulfonylpyrazol-4-yl)-4,5-difluorobenzaldehyde

2-(1-cyclopropylsulfonylpyrazol-4-yl)-4,5-difluorobenzaldehyde (PubChem CID 172909510) has the molecular formula C13H10F2N2O3S and a molecular weight of 312.30 g/mol. Its IUPAC name is 2-(1-cyclopropylsulfonylpyrazol-4-yl)-4,5-difluorobenzaldehyde.

Molecular Properties

Compound Name2-(1-cyclopropylsulfonylpyrazol-4-yl)-4,5-difluorobenzaldehyde
PubChem CID172909510
Molecular FormulaC13H10F2N2O3S
Molecular Weight312.30 g/mol
Exact Mass312.04
IUPAC Name2-(1-cyclopropylsulfonylpyrazol-4-yl)-4,5-difluorobenzaldehyde
SMILESO=Cc1cc(F)c(F)cc1-c1cnn(S(=O)(=O)C2CC2)c1
InChIInChI=1S/C13H10F2N2O3S/c14-12-3-8(7-18)11(4-13(12)15)9-5-16-17(6-9)21(19,20)10-1-2-10/h3-7,10H,1-2H2
InChIKeyDJLSQRBYEQUNDF-UHFFFAOYSA-N
XLogP1.98
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.30
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(4-Fluorophenyl)-1-methylsulfonylpyrazole-4-carbaldehyde
CID 89410378
3-(1-(Ethylsulfonyl)-1H-pyrazol-4-yl)-4-fluorobenzaldehyde
CID 171919885
4-Fluoro-3-(1-(isopropylsulfonyl)-1H-pyrazol-4-yl)benzaldehyde
CID 171919886
3-(1-(Cyclopropylsulfonyl)-1H-pyrazol-4-yl)-4-fluorobenzaldehyde
CID 171919887
2-(1-(Ethylsulfonyl)-1H-pyrazol-4-yl)-4,5-difluorobenzaldehyde
CID 172909508
4,5-Difluoro-2-(1-(isopropylsulfonyl)-1H-pyrazol-4-yl)benzaldehyde
CID 172909509
1-(Cyclopropylsulfonyl)-4-(4,5-difluoro-2-vinylphenyl)-1H-pyrazole
CID 172909531
4-(1-(Ethylsulfonyl)-1H-pyrazol-4-yl)-3-(trifluoromethyl)benzaldehyde
CID 172994033
4-(1-(Isopropylsulfonyl)-1H-pyrazol-4-yl)-3-(trifluoromethyl)benzaldehyde
CID 172994034
4-(1-(Cyclopropylsulfonyl)-1H-pyrazol-4-yl)-3-(trifluoromethyl)benzaldehyde
CID 172994035
4-(1-Methylsulfonylpyrazol-4-yl)benzaldehyde
CID 146636385
3-(1-Cyclopropanesulfonyl-1H-pyrazol-4-yl)-benzaldehyde
CID 138811022

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropylsulfonylpyrazol-4-yl)-4,5-difluorobenzaldehyde?
The IUPAC name of 2-(1-cyclopropylsulfonylpyrazol-4-yl)-4,5-difluorobenzaldehyde (CID 172909510) is 2-(1-cyclopropylsulfonylpyrazol-4-yl)-4,5-difluorobenzaldehyde.
What is the SMILES notation for 2-(1-cyclopropylsulfonylpyrazol-4-yl)-4,5-difluorobenzaldehyde?
The canonical SMILES for 2-(1-cyclopropylsulfonylpyrazol-4-yl)-4,5-difluorobenzaldehyde is O=Cc1cc(F)c(F)cc1-c1cnn(S(=O)(=O)C2CC2)c1.
What is the InChIKey of 2-(1-cyclopropylsulfonylpyrazol-4-yl)-4,5-difluorobenzaldehyde?
The InChIKey is DJLSQRBYEQUNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N2O3S/c14-12-3-8(7-18)11(4-13(12)15)9-5-16-17(6-9)21(19,20)10-1-2-10/h3-7,10H,1-2H2.
What are the key properties of 2-(1-cyclopropylsulfonylpyrazol-4-yl)-4,5-difluorobenzaldehyde?
2-(1-cyclopropylsulfonylpyrazol-4-yl)-4,5-difluorobenzaldehyde has a molecular weight of 312.30 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropylsulfonylpyrazol-4-yl)-4,5-difluorobenzaldehyde is sourced from PubChem (CID 172909510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).