methyl (4-bromo-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]anilino)sulfanylformate

C26H20BrClF3N3O3S — CID 19852345

IUPACmethyl (4-bromo-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]anilino)sulfanylformate
SMILESCOC(=O)SN(C(=O)N1CC(C)(c2ccccc2)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1
InChIInChI=1S/C26H20BrClF3N3O3S/c1-25(17-6-4-3-5-7-17)15-33(32-22(25)16-8-13-20(21(28)14-16)26(29,30)31)23(35)34(38-24(36)37-2)19-11-9-18(27)10-12-19/h3-14H,15H2,1-2H3
InChIKeyAHQHSSLMSDDOIM-UHFFFAOYSA-N
MW626.88 g/mol
LogP8.14
Rot. Bonds3

About methyl (4-bromo-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]anilino)sulfanylformate

methyl (4-bromo-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]anilino)sulfanylformate (PubChem CID 19852345) has the molecular formula C26H20BrClF3N3O3S and a molecular weight of 626.88 g/mol. Its IUPAC name is methyl (4-bromo-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]anilino)sulfanylformate.

Molecular Properties

Compound Namemethyl (4-bromo-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]anilino)sulfanylformate
PubChem CID19852345
Molecular FormulaC26H20BrClF3N3O3S
Molecular Weight626.88 g/mol
Exact Mass625.00
IUPAC Namemethyl (4-bromo-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]anilino)sulfanylformate
SMILESCOC(=O)SN(C(=O)N1CC(C)(c2ccccc2)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1
InChIInChI=1S/C26H20BrClF3N3O3S/c1-25(17-6-4-3-5-7-17)15-33(32-22(25)16-8-13-20(21(28)14-16)26(29,30)31)23(35)34(38-24(36)37-2)19-11-9-18(27)10-12-19/h3-14H,15H2,1-2H3
InChIKeyAHQHSSLMSDDOIM-UHFFFAOYSA-N
XLogP8.14
TPSA62.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.88
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (4-bromo-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]anilino)sulfanylformate?
The IUPAC name of methyl (4-bromo-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]anilino)sulfanylformate (CID 19852345) is methyl (4-bromo-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]anilino)sulfanylformate.
What is the SMILES notation for methyl (4-bromo-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]anilino)sulfanylformate?
The canonical SMILES for methyl (4-bromo-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]anilino)sulfanylformate is COC(=O)SN(C(=O)N1CC(C)(c2ccccc2)C(c2ccc(C(F)(F)F)c(Cl)c2)=N1)c1ccc(Br)cc1.
What is the InChIKey of methyl (4-bromo-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]anilino)sulfanylformate?
The InChIKey is AHQHSSLMSDDOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20BrClF3N3O3S/c1-25(17-6-4-3-5-7-17)15-33(32-22(25)16-8-13-20(21(28)14-16)26(29,30)31)23(35)34(38-24(36)37-2)19-11-9-18(27)10-12-19/h3-14H,15H2,1-2H3.
What are the key properties of methyl (4-bromo-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]anilino)sulfanylformate?
methyl (4-bromo-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]anilino)sulfanylformate has a molecular weight of 626.88 g/mol, XLogP of 8.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4-bromo-N-[5-[3-chloro-4-(trifluoromethyl)phenyl]-4-methyl-4-phenyl-3H-pyrazole-2-carbonyl]anilino)sulfanylformate is sourced from PubChem (CID 19852345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).