4-[[3,5-bis(cyclopropylmethylsulfonylmethyl)-1H-pyrazol-4-yl]oxy]-2-chlorobenzonitrile

C20H22ClN3O5S2 — CID 69265122

IUPAC4-[[3,5-bis(cyclopropylmethylsulfonylmethyl)-1H-pyrazol-4-yl]oxy]-2-chlorobenzonitrile
SMILESN#Cc1ccc(Oc2c(CS(=O)(=O)CC3CC3)n[nH]c2CS(=O)(=O)CC2CC2)cc1Cl
InChIInChI=1S/C20H22ClN3O5S2/c21-17-7-16(6-5-15(17)8-22)29-20-18(11-30(25,26)9-13-1-2-13)23-24-19(20)12-31(27,28)10-14-3-4-14/h5-7,13-14H,1-4,9-12H2,(H,23,24)
InChIKeyQFJQNMWAPCQTJD-UHFFFAOYSA-N
MW484.00 g/mol
LogP3.38
Rot. Bonds10

About 4-[[3,5-bis(cyclopropylmethylsulfonylmethyl)-1H-pyrazol-4-yl]oxy]-2-chlorobenzonitrile

4-[[3,5-bis(cyclopropylmethylsulfonylmethyl)-1H-pyrazol-4-yl]oxy]-2-chlorobenzonitrile (PubChem CID 69265122) has the molecular formula C20H22ClN3O5S2 and a molecular weight of 484.00 g/mol. Its IUPAC name is 4-[[3,5-bis(cyclopropylmethylsulfonylmethyl)-1H-pyrazol-4-yl]oxy]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[[3,5-bis(cyclopropylmethylsulfonylmethyl)-1H-pyrazol-4-yl]oxy]-2-chlorobenzonitrile
PubChem CID69265122
Molecular FormulaC20H22ClN3O5S2
Molecular Weight484.00 g/mol
Exact Mass483.07
IUPAC Name4-[[3,5-bis(cyclopropylmethylsulfonylmethyl)-1H-pyrazol-4-yl]oxy]-2-chlorobenzonitrile
SMILESN#Cc1ccc(Oc2c(CS(=O)(=O)CC3CC3)n[nH]c2CS(=O)(=O)CC2CC2)cc1Cl
InChIInChI=1S/C20H22ClN3O5S2/c21-17-7-16(6-5-15(17)8-22)29-20-18(11-30(25,26)9-13-1-2-13)23-24-19(20)12-31(27,28)10-14-3-4-14/h5-7,13-14H,1-4,9-12H2,(H,23,24)
InChIKeyQFJQNMWAPCQTJD-UHFFFAOYSA-N
XLogP3.38
TPSA129.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.00
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-4-[(3,5-dicyclopropyl-1H-pyrazol-4-yl)oxy]benzonitrile
CID 68914074
methyl 4-(3-chloro-4-cyanophenoxy)-3-cyclopropyl-1-methylsulfonylpyrazole-5-carboxylate
CID 159199467
2-chloro-4-(2-nitrophenoxy)benzonitrile
CID 62947163
4-(4-aminophenoxy)-2-chlorobenzonitrile
CID 62945049
2-chloro-4-(3-ethylpiperidin-1-yl)sulfonylbenzonitrile
CID 47206307
4-[4-(bromomethyl)-3-chlorophenoxy]-2-chlorobenzonitrile
CID 66697120
2-chloro-4-(2,4-dimethyl-6-nitrophenoxy)benzonitrile
CID 62948840
2-chloro-4-[(1R,3R)-3-methylcyclohexyl]oxybenzonitrile
CID 58587579
2-chloro-4-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzonitrile
CID 115752381
2-chloro-4-(oxiran-2-ylmethoxy)benzonitrile
CID 87485257
(3-chloro-4-cyanophenyl) hypoiodite
CID 166981251
4-(3-chloro-4-cyanophenoxy)-3-cyano-N-pyridazin-4-ylbenzenesulfonamide
CID 118009941

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis(cyclopropylmethylsulfonylmethyl)-1H-pyrazol-4-yl]oxy]-2-chlorobenzonitrile?
The IUPAC name of 4-[[3,5-bis(cyclopropylmethylsulfonylmethyl)-1H-pyrazol-4-yl]oxy]-2-chlorobenzonitrile (CID 69265122) is 4-[[3,5-bis(cyclopropylmethylsulfonylmethyl)-1H-pyrazol-4-yl]oxy]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[[3,5-bis(cyclopropylmethylsulfonylmethyl)-1H-pyrazol-4-yl]oxy]-2-chlorobenzonitrile?
The canonical SMILES for 4-[[3,5-bis(cyclopropylmethylsulfonylmethyl)-1H-pyrazol-4-yl]oxy]-2-chlorobenzonitrile is N#Cc1ccc(Oc2c(CS(=O)(=O)CC3CC3)n[nH]c2CS(=O)(=O)CC2CC2)cc1Cl.
What is the InChIKey of 4-[[3,5-bis(cyclopropylmethylsulfonylmethyl)-1H-pyrazol-4-yl]oxy]-2-chlorobenzonitrile?
The InChIKey is QFJQNMWAPCQTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O5S2/c21-17-7-16(6-5-15(17)8-22)29-20-18(11-30(25,26)9-13-1-2-13)23-24-19(20)12-31(27,28)10-14-3-4-14/h5-7,13-14H,1-4,9-12H2,(H,23,24).
What are the key properties of 4-[[3,5-bis(cyclopropylmethylsulfonylmethyl)-1H-pyrazol-4-yl]oxy]-2-chlorobenzonitrile?
4-[[3,5-bis(cyclopropylmethylsulfonylmethyl)-1H-pyrazol-4-yl]oxy]-2-chlorobenzonitrile has a molecular weight of 484.00 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis(cyclopropylmethylsulfonylmethyl)-1H-pyrazol-4-yl]oxy]-2-chlorobenzonitrile is sourced from PubChem (CID 69265122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).