[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2,3-dimethoxybenzoate

C25H21ClN2O4S — CID 2153742

IUPAC[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)Oc2c(Sc3ccc(Cl)cc3)c(C)nn2-c2ccccc2)c1OC
InChIInChI=1S/C25H21ClN2O4S/c1-16-23(33-19-14-12-17(26)13-15-19)24(28(27-16)18-8-5-4-6-9-18)32-25(29)20-10-7-11-21(30-2)22(20)31-3/h4-15H,1-3H3
InChIKeyWZASQJNBXHMCCJ-UHFFFAOYSA-N
MW480.97 g/mol
LogP6.22
Rot. Bonds7

About [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2,3-dimethoxybenzoate

[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2,3-dimethoxybenzoate (PubChem CID 2153742) has the molecular formula C25H21ClN2O4S and a molecular weight of 480.97 g/mol. Its IUPAC name is [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2,3-dimethoxybenzoate.

Molecular Properties

Compound Name[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2,3-dimethoxybenzoate
PubChem CID2153742
Molecular FormulaC25H21ClN2O4S
Molecular Weight480.97 g/mol
Exact Mass480.09
IUPAC Name[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2,3-dimethoxybenzoate
SMILESCOc1cccc(C(=O)Oc2c(Sc3ccc(Cl)cc3)c(C)nn2-c2ccccc2)c1OC
InChIInChI=1S/C25H21ClN2O4S/c1-16-23(33-19-14-12-17(26)13-15-19)24(28(27-16)18-8-5-4-6-9-18)32-25(29)20-10-7-11-21(30-2)22(20)31-3/h4-15H,1-3H3
InChIKeyWZASQJNBXHMCCJ-UHFFFAOYSA-N
XLogP6.22
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.97
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

CID 2153709
CID 2153709
CID 4599047
CID 4599047
CID 4599049
CID 4599049
CID 2153705
CID 2153705
CID 2153710
CID 2153710
CID 2153712
CID 2153712
CID 2153755
CID 2153755
CID 2153844
CID 2153844
CID 2153867
CID 2153867
CID 2218860
CID 2218860
CID 2153735
CID 2153735
CID 4373000
CID 4373000

Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2,3-dimethoxybenzoate?
The IUPAC name of [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2,3-dimethoxybenzoate (CID 2153742) is [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2,3-dimethoxybenzoate.
What is the SMILES notation for [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2,3-dimethoxybenzoate?
The canonical SMILES for [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2,3-dimethoxybenzoate is COc1cccc(C(=O)Oc2c(Sc3ccc(Cl)cc3)c(C)nn2-c2ccccc2)c1OC.
What is the InChIKey of [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2,3-dimethoxybenzoate?
The InChIKey is WZASQJNBXHMCCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN2O4S/c1-16-23(33-19-14-12-17(26)13-15-19)24(28(27-16)18-8-5-4-6-9-18)32-25(29)20-10-7-11-21(30-2)22(20)31-3/h4-15H,1-3H3.
What are the key properties of [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2,3-dimethoxybenzoate?
[4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2,3-dimethoxybenzoate has a molecular weight of 480.97 g/mol, XLogP of 6.22, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)sulfanyl-3-methyl-1-phenylpyrazol-5-yl] 2,3-dimethoxybenzoate is sourced from PubChem (CID 2153742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).