[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4-dimethoxybenzoate

C23H25ClN2O4S — CID 2153844

IUPAC[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(Sc3ccc(Cl)cc3)c(C)nn2C(C)(C)C)cc1OC
InChIInChI=1S/C23H25ClN2O4S/c1-14-20(31-17-10-8-16(24)9-11-17)21(26(25-14)23(2,3)4)30-22(27)15-7-12-18(28-5)19(13-15)29-6/h7-13H,1-6H3
InChIKeyFHRWPOJQVAYJMA-UHFFFAOYSA-N
MW460.98 g/mol
LogP5.99
Rot. Bonds6

About [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4-dimethoxybenzoate

[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4-dimethoxybenzoate (PubChem CID 2153844) has the molecular formula C23H25ClN2O4S and a molecular weight of 460.98 g/mol. Its IUPAC name is [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4-dimethoxybenzoate.

Molecular Properties

Compound Name[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4-dimethoxybenzoate
PubChem CID2153844
Molecular FormulaC23H25ClN2O4S
Molecular Weight460.98 g/mol
Exact Mass460.12
IUPAC Name[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)Oc2c(Sc3ccc(Cl)cc3)c(C)nn2C(C)(C)C)cc1OC
InChIInChI=1S/C23H25ClN2O4S/c1-14-20(31-17-10-8-16(24)9-11-17)21(26(25-14)23(2,3)4)30-22(27)15-7-12-18(28-5)19(13-15)29-6/h7-13H,1-6H3
InChIKeyFHRWPOJQVAYJMA-UHFFFAOYSA-N
XLogP5.99
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.98
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4-dimethoxybenzoate?
The IUPAC name of [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4-dimethoxybenzoate (CID 2153844) is [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4-dimethoxybenzoate.
What is the SMILES notation for [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4-dimethoxybenzoate?
The canonical SMILES for [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4-dimethoxybenzoate is COc1ccc(C(=O)Oc2c(Sc3ccc(Cl)cc3)c(C)nn2C(C)(C)C)cc1OC.
What is the InChIKey of [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4-dimethoxybenzoate?
The InChIKey is FHRWPOJQVAYJMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN2O4S/c1-14-20(31-17-10-8-16(24)9-11-17)21(26(25-14)23(2,3)4)30-22(27)15-7-12-18(28-5)19(13-15)29-6/h7-13H,1-6H3.
What are the key properties of [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4-dimethoxybenzoate?
[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4-dimethoxybenzoate has a molecular weight of 460.98 g/mol, XLogP of 5.99, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3,4-dimethoxybenzoate is sourced from PubChem (CID 2153844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).