3-[4-[1-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-5-yl]phenyl]sulfonylpropan-1-ol

C20H19ClF2N2O4S — CID 54416129

IUPAC3-[4-[1-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-5-yl]phenyl]sulfonylpropan-1-ol
SMILESCOc1ccc(-n2nc(C(F)F)cc2-c2ccc(S(=O)(=O)CCCO)cc2)cc1Cl
InChIInChI=1S/C20H19ClF2N2O4S/c1-29-19-8-5-14(11-16(19)21)25-18(12-17(24-25)20(22)23)13-3-6-15(7-4-13)30(27,28)10-2-9-26/h3-8,11-12,20,26H,2,9-10H2,1H3
InChIKeyVXNMJVAHUGSFMI-UHFFFAOYSA-N
MW456.90 g/mol
LogP4.30
Rot. Bonds8

About 3-[4-[1-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-5-yl]phenyl]sulfonylpropan-1-ol

3-[4-[1-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-5-yl]phenyl]sulfonylpropan-1-ol (PubChem CID 54416129) has the molecular formula C20H19ClF2N2O4S and a molecular weight of 456.90 g/mol. Its IUPAC name is 3-[4-[1-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-5-yl]phenyl]sulfonylpropan-1-ol.

Molecular Properties

Compound Name3-[4-[1-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-5-yl]phenyl]sulfonylpropan-1-ol
PubChem CID54416129
Molecular FormulaC20H19ClF2N2O4S
Molecular Weight456.90 g/mol
Exact Mass456.07
IUPAC Name3-[4-[1-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-5-yl]phenyl]sulfonylpropan-1-ol
SMILESCOc1ccc(-n2nc(C(F)F)cc2-c2ccc(S(=O)(=O)CCCO)cc2)cc1Cl
InChIInChI=1S/C20H19ClF2N2O4S/c1-29-19-8-5-14(11-16(19)21)25-18(12-17(24-25)20(22)23)13-3-6-15(7-4-13)30(27,28)10-2-9-26/h3-8,11-12,20,26H,2,9-10H2,1H3
InChIKeyVXNMJVAHUGSFMI-UHFFFAOYSA-N
XLogP4.30
TPSA81.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.90
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-5-yl]phenyl]sulfonylpropan-1-ol?
The IUPAC name of 3-[4-[1-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-5-yl]phenyl]sulfonylpropan-1-ol (CID 54416129) is 3-[4-[1-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-5-yl]phenyl]sulfonylpropan-1-ol.
What is the SMILES notation for 3-[4-[1-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-5-yl]phenyl]sulfonylpropan-1-ol?
The canonical SMILES for 3-[4-[1-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-5-yl]phenyl]sulfonylpropan-1-ol is COc1ccc(-n2nc(C(F)F)cc2-c2ccc(S(=O)(=O)CCCO)cc2)cc1Cl.
What is the InChIKey of 3-[4-[1-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-5-yl]phenyl]sulfonylpropan-1-ol?
The InChIKey is VXNMJVAHUGSFMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF2N2O4S/c1-29-19-8-5-14(11-16(19)21)25-18(12-17(24-25)20(22)23)13-3-6-15(7-4-13)30(27,28)10-2-9-26/h3-8,11-12,20,26H,2,9-10H2,1H3.
What are the key properties of 3-[4-[1-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-5-yl]phenyl]sulfonylpropan-1-ol?
3-[4-[1-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-5-yl]phenyl]sulfonylpropan-1-ol has a molecular weight of 456.90 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(3-chloro-4-methoxyphenyl)-3-(difluoromethyl)pyrazol-5-yl]phenyl]sulfonylpropan-1-ol is sourced from PubChem (CID 54416129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).