methyl 2-chloro-2-[3-cyano-5-(cyclopropylmethoxy)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]propanoate

C18H15Cl3F5N3O3S — CID 140512233

IUPACmethyl 2-chloro-2-[3-cyano-5-(cyclopropylmethoxy)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]propanoate
SMILESCOC(=O)C(C)(Cl)c1c(C#N)nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c1OCC1CC1
InChIInChI=1S/C18H15Cl3F5N3O3S/c1-18(21,17(30)31-2)14-13(7-27)28-29(16(14)32-8-9-3-4-9)15-11(19)5-10(6-12(15)20)33(22,23,24,25)26/h5-6,9H,3-4,8H2,1-2H3
InChIKeyNVHFKALOQYSUHI-UHFFFAOYSA-N
MW554.75 g/mol
LogP7.12
Rot. Bonds7

About methyl 2-chloro-2-[3-cyano-5-(cyclopropylmethoxy)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]propanoate

methyl 2-chloro-2-[3-cyano-5-(cyclopropylmethoxy)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]propanoate (PubChem CID 140512233) has the molecular formula C18H15Cl3F5N3O3S and a molecular weight of 554.75 g/mol. Its IUPAC name is methyl 2-chloro-2-[3-cyano-5-(cyclopropylmethoxy)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-chloro-2-[3-cyano-5-(cyclopropylmethoxy)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]propanoate
PubChem CID140512233
Molecular FormulaC18H15Cl3F5N3O3S
Molecular Weight554.75 g/mol
Exact Mass552.98
IUPAC Namemethyl 2-chloro-2-[3-cyano-5-(cyclopropylmethoxy)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]propanoate
SMILESCOC(=O)C(C)(Cl)c1c(C#N)nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c1OCC1CC1
InChIInChI=1S/C18H15Cl3F5N3O3S/c1-18(21,17(30)31-2)14-13(7-27)28-29(16(14)32-8-9-3-4-9)15-11(19)5-10(6-12(15)20)33(22,23,24,25)26/h5-6,9H,3-4,8H2,1-2H3
InChIKeyNVHFKALOQYSUHI-UHFFFAOYSA-N
XLogP7.12
TPSA77.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.75
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-chloro-2-[3-cyano-5-(cyclopropylmethoxy)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]propanoate?
The IUPAC name of methyl 2-chloro-2-[3-cyano-5-(cyclopropylmethoxy)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]propanoate (CID 140512233) is methyl 2-chloro-2-[3-cyano-5-(cyclopropylmethoxy)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]propanoate.
What is the SMILES notation for methyl 2-chloro-2-[3-cyano-5-(cyclopropylmethoxy)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]propanoate?
The canonical SMILES for methyl 2-chloro-2-[3-cyano-5-(cyclopropylmethoxy)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]propanoate is COC(=O)C(C)(Cl)c1c(C#N)nn(-c2c(Cl)cc(S(F)(F)(F)(F)F)cc2Cl)c1OCC1CC1.
What is the InChIKey of methyl 2-chloro-2-[3-cyano-5-(cyclopropylmethoxy)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]propanoate?
The InChIKey is NVHFKALOQYSUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl3F5N3O3S/c1-18(21,17(30)31-2)14-13(7-27)28-29(16(14)32-8-9-3-4-9)15-11(19)5-10(6-12(15)20)33(22,23,24,25)26/h5-6,9H,3-4,8H2,1-2H3.
What are the key properties of methyl 2-chloro-2-[3-cyano-5-(cyclopropylmethoxy)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]propanoate?
methyl 2-chloro-2-[3-cyano-5-(cyclopropylmethoxy)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]propanoate has a molecular weight of 554.75 g/mol, XLogP of 7.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-chloro-2-[3-cyano-5-(cyclopropylmethoxy)-1-[2,6-dichloro-4-(pentafluoro-λ6-sulfanyl)phenyl]pyrazol-4-yl]propanoate is sourced from PubChem (CID 140512233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).