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

C24H27ClN2O3S — CID 3455509

IUPAC[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-propan-2-yloxybenzoate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2ccc(OC(C)C)cc2)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C24H27ClN2O3S/c1-15(2)29-19-11-7-17(8-12-19)23(28)30-22-21(16(3)26-27(22)24(4,5)6)31-20-13-9-18(25)10-14-20/h7-15H,1-6H3
InChIKeyHIPGMWYNYGWRJS-UHFFFAOYSA-N
MW459.01 g/mol
LogP6.76
Rot. Bonds6

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

[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-propan-2-yloxybenzoate (PubChem CID 3455509) has the molecular formula C24H27ClN2O3S and a molecular weight of 459.01 g/mol. Its IUPAC name is [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-propan-2-yloxybenzoate
PubChem CID3455509
Molecular FormulaC24H27ClN2O3S
Molecular Weight459.01 g/mol
Exact Mass458.14
IUPAC Name[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-propan-2-yloxybenzoate
SMILESCc1nn(C(C)(C)C)c(OC(=O)c2ccc(OC(C)C)cc2)c1Sc1ccc(Cl)cc1
InChIInChI=1S/C24H27ClN2O3S/c1-15(2)29-19-11-7-17(8-12-19)23(28)30-22-21(16(3)26-27(22)24(4,5)6)31-20-13-9-18(25)10-14-20/h7-15H,1-6H3
InChIKeyHIPGMWYNYGWRJS-UHFFFAOYSA-N
XLogP6.76
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.01
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[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] 3,4-dimethoxybenzoate
CID 2153844
[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] 3,4,5-triethoxybenzoate
CID 4524615
(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 4-fluorobenzoate
CID 2153773
[1-tert-butyl-3-methyl-4-(4-methylphenyl)sulfanylpyrazol-5-yl] naphthalene-2-carboxylate
CID 3358453
(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 2,5-dichlorobenzoate
CID 5048639
[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 2-phenylbutanoate
CID 3617404
(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] adamantane-1-carboxylate
CID 3641170
(1-tert-butyl-3-methyl-4-phenylsulfanylpyrazol-5-yl) 3-bromobenzoate
CID 2150712

Frequently Asked Questions

What is the IUPAC name of [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-propan-2-yloxybenzoate?
The IUPAC name of [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-propan-2-yloxybenzoate (CID 3455509) is [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-propan-2-yloxybenzoate.
What is the SMILES notation for [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-propan-2-yloxybenzoate?
The canonical SMILES for [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-propan-2-yloxybenzoate is Cc1nn(C(C)(C)C)c(OC(=O)c2ccc(OC(C)C)cc2)c1Sc1ccc(Cl)cc1.
What is the InChIKey of [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-propan-2-yloxybenzoate?
The InChIKey is HIPGMWYNYGWRJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN2O3S/c1-15(2)29-19-11-7-17(8-12-19)23(28)30-22-21(16(3)26-27(22)24(4,5)6)31-20-13-9-18(25)10-14-20/h7-15H,1-6H3.
What are the key properties of [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-propan-2-yloxybenzoate?
[1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-propan-2-yloxybenzoate has a molecular weight of 459.01 g/mol, XLogP of 6.76, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-tert-butyl-4-(4-chlorophenyl)sulfanyl-3-methylpyrazol-5-yl] 4-propan-2-yloxybenzoate is sourced from PubChem (CID 3455509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).