methyl 4-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]sulfanyl]butanoate

C22H23Cl2N3O3S — CID 54363812

IUPACmethyl 4-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]sulfanyl]butanoate
SMILESCOC(=O)CCCSC1(C)CN(C(=O)Nc2ccc(Cl)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C22H23Cl2N3O3S/c1-22(31-13-3-4-19(28)30-2)14-27(21(29)25-18-11-9-17(24)10-12-18)26-20(22)15-5-7-16(23)8-6-15/h5-12H,3-4,13-14H2,1-2H3,(H,25,29)
InChIKeyUOIWJIHSRSURFI-UHFFFAOYSA-N
MW480.42 g/mol
LogP5.69
Rot. Bonds7

About methyl 4-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]sulfanyl]butanoate

methyl 4-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]sulfanyl]butanoate (PubChem CID 54363812) has the molecular formula C22H23Cl2N3O3S and a molecular weight of 480.42 g/mol. Its IUPAC name is methyl 4-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]sulfanyl]butanoate.

Molecular Properties

Compound Namemethyl 4-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]sulfanyl]butanoate
PubChem CID54363812
Molecular FormulaC22H23Cl2N3O3S
Molecular Weight480.42 g/mol
Exact Mass479.08
IUPAC Namemethyl 4-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]sulfanyl]butanoate
SMILESCOC(=O)CCCSC1(C)CN(C(=O)Nc2ccc(Cl)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C22H23Cl2N3O3S/c1-22(31-13-3-4-19(28)30-2)14-27(21(29)25-18-11-9-17(24)10-12-18)26-20(22)15-5-7-16(23)8-6-15/h5-12H,3-4,13-14H2,1-2H3,(H,25,29)
InChIKeyUOIWJIHSRSURFI-UHFFFAOYSA-N
XLogP5.69
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.42
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]sulfanyl]butanoate?
The IUPAC name of methyl 4-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]sulfanyl]butanoate (CID 54363812) is methyl 4-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]sulfanyl]butanoate.
What is the SMILES notation for methyl 4-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]sulfanyl]butanoate?
The canonical SMILES for methyl 4-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]sulfanyl]butanoate is COC(=O)CCCSC1(C)CN(C(=O)Nc2ccc(Cl)cc2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of methyl 4-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]sulfanyl]butanoate?
The InChIKey is UOIWJIHSRSURFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2N3O3S/c1-22(31-13-3-4-19(28)30-2)14-27(21(29)25-18-11-9-17(24)10-12-18)26-20(22)15-5-7-16(23)8-6-15/h5-12H,3-4,13-14H2,1-2H3,(H,25,29).
What are the key properties of methyl 4-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]sulfanyl]butanoate?
methyl 4-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]sulfanyl]butanoate has a molecular weight of 480.42 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[5-(4-chlorophenyl)-2-[(4-chlorophenyl)carbamoyl]-4-methyl-3H-pyrazol-4-yl]sulfanyl]butanoate is sourced from PubChem (CID 54363812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).