[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 1,3,5-trimethylpyrazole-4-carboxylate

C22H23ClF2N4O6S — CID 134431644

IUPAC[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 1,3,5-trimethylpyrazole-4-carboxylate
SMILESCc1nn(C)c(C)c1C(=O)Oc1c(C(=O)c2ccc(S(C)(=O)=O)c(COCC(F)F)c2Cl)cnn1C
InChIInChI=1S/C22H23ClF2N4O6S/c1-11-18(12(2)28(3)27-11)22(31)35-21-14(8-26-29(21)4)20(30)13-6-7-16(36(5,32)33)15(19(13)23)9-34-10-17(24)25/h6-8,17H,9-10H2,1-5H3
InChIKeyIPKROXSNSQTGOT-UHFFFAOYSA-N
MW544.96 g/mol
LogP3.06
Rot. Bonds9

About [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 1,3,5-trimethylpyrazole-4-carboxylate

[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 1,3,5-trimethylpyrazole-4-carboxylate (PubChem CID 134431644) has the molecular formula C22H23ClF2N4O6S and a molecular weight of 544.96 g/mol. Its IUPAC name is [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 1,3,5-trimethylpyrazole-4-carboxylate.

Molecular Properties

Compound Name[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 1,3,5-trimethylpyrazole-4-carboxylate
PubChem CID134431644
Molecular FormulaC22H23ClF2N4O6S
Molecular Weight544.96 g/mol
Exact Mass544.10
IUPAC Name[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 1,3,5-trimethylpyrazole-4-carboxylate
SMILESCc1nn(C)c(C)c1C(=O)Oc1c(C(=O)c2ccc(S(C)(=O)=O)c(COCC(F)F)c2Cl)cnn1C
InChIInChI=1S/C22H23ClF2N4O6S/c1-11-18(12(2)28(3)27-11)22(31)35-21-14(8-26-29(21)4)20(30)13-6-7-16(36(5,32)33)15(19(13)23)9-34-10-17(24)25/h6-8,17H,9-10H2,1-5H3
InChIKeyIPKROXSNSQTGOT-UHFFFAOYSA-N
XLogP3.06
TPSA122.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.96
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 1,3,5-trimethylpyrazole-4-carboxylate?
The IUPAC name of [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 1,3,5-trimethylpyrazole-4-carboxylate (CID 134431644) is [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 1,3,5-trimethylpyrazole-4-carboxylate.
What is the SMILES notation for [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 1,3,5-trimethylpyrazole-4-carboxylate?
The canonical SMILES for [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 1,3,5-trimethylpyrazole-4-carboxylate is Cc1nn(C)c(C)c1C(=O)Oc1c(C(=O)c2ccc(S(C)(=O)=O)c(COCC(F)F)c2Cl)cnn1C.
What is the InChIKey of [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 1,3,5-trimethylpyrazole-4-carboxylate?
The InChIKey is IPKROXSNSQTGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClF2N4O6S/c1-11-18(12(2)28(3)27-11)22(31)35-21-14(8-26-29(21)4)20(30)13-6-7-16(36(5,32)33)15(19(13)23)9-34-10-17(24)25/h6-8,17H,9-10H2,1-5H3.
What are the key properties of [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 1,3,5-trimethylpyrazole-4-carboxylate?
[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 1,3,5-trimethylpyrazole-4-carboxylate has a molecular weight of 544.96 g/mol, XLogP of 3.06, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 1,3,5-trimethylpyrazole-4-carboxylate is sourced from PubChem (CID 134431644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).