[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-phenylbutanoate

C24H27ClN2O2S — CID 3617404

IUPAC[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-phenylbutanoate
SMILESCCC(C(=O)Oc1c(Sc2ccc(Cl)cc2)c(C)nn1C(C)(C)C)c1ccccc1
InChIInChI=1S/C24H27ClN2O2S/c1-6-20(17-10-8-7-9-11-17)23(28)29-22-21(16(2)26-27(22)24(3,4)5)30-19-14-12-18(25)13-15-19/h7-15,20H,6H2,1-5H3
InChIKeyYIFWHPFGPFZDRY-UHFFFAOYSA-N
MW443.01 g/mol
LogP6.85
Rot. Bonds6

About [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-phenylbutanoate

[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-phenylbutanoate (PubChem CID 3617404) has the molecular formula C24H27ClN2O2S and a molecular weight of 443.01 g/mol. Its IUPAC name is [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-phenylbutanoate.

Molecular Properties

Compound Name[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-phenylbutanoate
PubChem CID3617404
Molecular FormulaC24H27ClN2O2S
Molecular Weight443.01 g/mol
Exact Mass442.15
IUPAC Name[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-phenylbutanoate
SMILESCCC(C(=O)Oc1c(Sc2ccc(Cl)cc2)c(C)nn1C(C)(C)C)c1ccccc1
InChIInChI=1S/C24H27ClN2O2S/c1-6-20(17-10-8-7-9-11-17)23(28)29-22-21(16(2)26-27(22)24(3,4)5)30-19-14-12-18(25)13-15-19/h7-15,20H,6H2,1-5H3
InChIKeyYIFWHPFGPFZDRY-UHFFFAOYSA-N
XLogP6.85
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.01
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,5-dichlorobenzoate
CID 5048639
(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2-chlorobenzoate
CID 3535806
[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-naphthalen-2-yloxyacetate
CID 4138630
[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-bromobenzoate
CID 3647719
[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-propan-2-yloxybenzoate
CID 3455509
[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 3-(trifluoromethyl)benzoate
CID 3647730
[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] adamantane-1-carboxylate
CID 3641170
(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 4-fluorobenzoate
CID 2153773
(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-bromobenzoate
CID 2150712
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] naphthalene-1-carboxylate
CID 4282579
(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-cyclopentylpropanoate
CID 3468043
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] naphthalene-2-carboxylate
CID 3358453

Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-phenylbutanoate?
The IUPAC name of [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-phenylbutanoate (CID 3617404) is [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-phenylbutanoate.
What is the SMILES notation for [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-phenylbutanoate?
The canonical SMILES for [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-phenylbutanoate is CCC(C(=O)Oc1c(Sc2ccc(Cl)cc2)c(C)nn1C(C)(C)C)c1ccccc1.
What is the InChIKey of [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-phenylbutanoate?
The InChIKey is YIFWHPFGPFZDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O2S/c1-6-20(17-10-8-7-9-11-17)23(28)29-22-21(16(2)26-27(22)24(3,4)5)30-19-14-12-18(25)13-15-19/h7-15,20H,6H2,1-5H3.
What are the key properties of [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-phenylbutanoate?
[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-phenylbutanoate has a molecular weight of 443.01 g/mol, XLogP of 6.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-phenylbutanoate is sourced from PubChem (CID 3617404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).