methyl 4-(3-chloro-4-cyanophenoxy)-3-cyclopropyl-1-methylsulfonylpyrazole-5-carboxylate

C16H14ClN3O5S — CID 159199467

IUPACmethyl 4-(3-chloro-4-cyanophenoxy)-3-cyclopropyl-1-methylsulfonylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(Oc2ccc(C#N)c(Cl)c2)c(C2CC2)nn1S(C)(=O)=O
InChIInChI=1S/C16H14ClN3O5S/c1-24-16(21)14-15(25-11-6-5-10(8-18)12(17)7-11)13(9-3-4-9)19-20(14)26(2,22)23/h5-7,9H,3-4H2,1-2H3
InChIKeyKPCFZIWWECVWOT-UHFFFAOYSA-N
MW395.82 g/mol
LogP2.67
Rot. Bonds5

About methyl 4-(3-chloro-4-cyanophenoxy)-3-cyclopropyl-1-methylsulfonylpyrazole-5-carboxylate

methyl 4-(3-chloro-4-cyanophenoxy)-3-cyclopropyl-1-methylsulfonylpyrazole-5-carboxylate (PubChem CID 159199467) has the molecular formula C16H14ClN3O5S and a molecular weight of 395.82 g/mol. Its IUPAC name is methyl 4-(3-chloro-4-cyanophenoxy)-3-cyclopropyl-1-methylsulfonylpyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-(3-chloro-4-cyanophenoxy)-3-cyclopropyl-1-methylsulfonylpyrazole-5-carboxylate
PubChem CID159199467
Molecular FormulaC16H14ClN3O5S
Molecular Weight395.82 g/mol
Exact Mass395.03
IUPAC Namemethyl 4-(3-chloro-4-cyanophenoxy)-3-cyclopropyl-1-methylsulfonylpyrazole-5-carboxylate
SMILESCOC(=O)c1c(Oc2ccc(C#N)c(Cl)c2)c(C2CC2)nn1S(C)(=O)=O
InChIInChI=1S/C16H14ClN3O5S/c1-24-16(21)14-15(25-11-6-5-10(8-18)12(17)7-11)13(9-3-4-9)19-20(14)26(2,22)23/h5-7,9H,3-4H2,1-2H3
InChIKeyKPCFZIWWECVWOT-UHFFFAOYSA-N
XLogP2.67
TPSA111.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.82
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-chloro-4-[(3,5-dicyclopropyl-1H-pyrazol-4-yl)oxy]benzonitrile
CID 68914074
2-[4-(4-cyano-3-methylphenoxy)-3,5-dicyclopropylpyrazol-1-yl]acetic acid
CID 69257439
ethyl 2-[4-(4-cyano-3-methylphenoxy)-3-cyclopropyl-5-methylpyrazol-1-yl]acetate
CID 69258943
4-[[3,5-bis(cyclopropylmethylsulfonylmethyl)-1H-pyrazol-4-yl]oxy]-2-chlorobenzonitrile
CID 69265122
ethyl 4-(4-cyano-3,5-dimethylphenoxy)-3-cyclopropyl-1-methylpyrazole-5-carboxylate
CID 69174067
2-chloro-4-[4-cyclopropyl-3-(2,2,6,6-tetramethyl-3,5-dioxooxan-4-yl)phenoxy]benzonitrile
CID 123452764
2-chloro-4-[4-(1-methylpyrazol-3-yl)cyclohexyl]oxybenzonitrile
CID 134413704
(2S)-N-[5-(3-chloro-4-cyanophenoxy)-2-methoxyphenyl]-1-methyl-5-oxopyrrolidine-2-carboxamide
CID 166073787
methyl 4-[3-[[4-(3-chloro-4-cyanophenoxy)cyclohexyl]carbamoyl]pyrazol-1-yl]cyclohexane-1-carboxylate
CID 155219241
methyl 4-amino-1-(3-chloro-4-cyanophenyl)pyrazole-3-carboxylate
CID 107346194
(3-chloro-4-cyanophenyl) hypoiodite
CID 166981251
2-chloropyrimidine-5-carboxamide;2-chloro-4-(2,2,4,4-tetramethylcyclobutyl)oxybenzonitrile
CID 176982931

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-chloro-4-cyanophenoxy)-3-cyclopropyl-1-methylsulfonylpyrazole-5-carboxylate?
The IUPAC name of methyl 4-(3-chloro-4-cyanophenoxy)-3-cyclopropyl-1-methylsulfonylpyrazole-5-carboxylate (CID 159199467) is methyl 4-(3-chloro-4-cyanophenoxy)-3-cyclopropyl-1-methylsulfonylpyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-(3-chloro-4-cyanophenoxy)-3-cyclopropyl-1-methylsulfonylpyrazole-5-carboxylate?
The canonical SMILES for methyl 4-(3-chloro-4-cyanophenoxy)-3-cyclopropyl-1-methylsulfonylpyrazole-5-carboxylate is COC(=O)c1c(Oc2ccc(C#N)c(Cl)c2)c(C2CC2)nn1S(C)(=O)=O.
What is the InChIKey of methyl 4-(3-chloro-4-cyanophenoxy)-3-cyclopropyl-1-methylsulfonylpyrazole-5-carboxylate?
The InChIKey is KPCFZIWWECVWOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O5S/c1-24-16(21)14-15(25-11-6-5-10(8-18)12(17)7-11)13(9-3-4-9)19-20(14)26(2,22)23/h5-7,9H,3-4H2,1-2H3.
What are the key properties of methyl 4-(3-chloro-4-cyanophenoxy)-3-cyclopropyl-1-methylsulfonylpyrazole-5-carboxylate?
methyl 4-(3-chloro-4-cyanophenoxy)-3-cyclopropyl-1-methylsulfonylpyrazole-5-carboxylate has a molecular weight of 395.82 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-chloro-4-cyanophenoxy)-3-cyclopropyl-1-methylsulfonylpyrazole-5-carboxylate is sourced from PubChem (CID 159199467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).