1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-5-(ethylamino)-4-methylsulfinylpyrazole-3-carbonitrile

C14H11BrClF3N4OS — CID 18005347

IUPAC1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-5-(ethylamino)-4-methylsulfinylpyrazole-3-carbonitrile
SMILESCCNc1c(S(C)=O)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Br
InChIInChI=1S/C14H11BrClF3N4OS/c1-3-21-13-12(25(2)24)10(6-20)22-23(13)11-8(15)4-7(5-9(11)16)14(17,18)19/h4-5,21H,3H2,1-2H3
InChIKeyJHJMCRFWUNYIQQ-UHFFFAOYSA-N
MW455.69 g/mol
LogP4.35
Rot. Bonds4

About 1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-5-(ethylamino)-4-methylsulfinylpyrazole-3-carbonitrile

1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-5-(ethylamino)-4-methylsulfinylpyrazole-3-carbonitrile (PubChem CID 18005347) has the molecular formula C14H11BrClF3N4OS and a molecular weight of 455.69 g/mol. Its IUPAC name is 1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-5-(ethylamino)-4-methylsulfinylpyrazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-5-(ethylamino)-4-methylsulfinylpyrazole-3-carbonitrile
PubChem CID18005347
Molecular FormulaC14H11BrClF3N4OS
Molecular Weight455.69 g/mol
Exact Mass453.95
IUPAC Name1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-5-(ethylamino)-4-methylsulfinylpyrazole-3-carbonitrile
SMILESCCNc1c(S(C)=O)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Br
InChIInChI=1S/C14H11BrClF3N4OS/c1-3-21-13-12(25(2)24)10(6-20)22-23(13)11-8(15)4-7(5-9(11)16)14(17,18)19/h4-5,21H,3H2,1-2H3
InChIKeyJHJMCRFWUNYIQQ-UHFFFAOYSA-N
XLogP4.35
TPSA70.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.69
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-5-(ethylamino)-4-methylsulfinylpyrazole-3-carbonitrile?
The IUPAC name of 1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-5-(ethylamino)-4-methylsulfinylpyrazole-3-carbonitrile (CID 18005347) is 1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-5-(ethylamino)-4-methylsulfinylpyrazole-3-carbonitrile.
What is the SMILES notation for 1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-5-(ethylamino)-4-methylsulfinylpyrazole-3-carbonitrile?
The canonical SMILES for 1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-5-(ethylamino)-4-methylsulfinylpyrazole-3-carbonitrile is CCNc1c(S(C)=O)c(C#N)nn1-c1c(Cl)cc(C(F)(F)F)cc1Br.
What is the InChIKey of 1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-5-(ethylamino)-4-methylsulfinylpyrazole-3-carbonitrile?
The InChIKey is JHJMCRFWUNYIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11BrClF3N4OS/c1-3-21-13-12(25(2)24)10(6-20)22-23(13)11-8(15)4-7(5-9(11)16)14(17,18)19/h4-5,21H,3H2,1-2H3.
What are the key properties of 1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-5-(ethylamino)-4-methylsulfinylpyrazole-3-carbonitrile?
1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-5-(ethylamino)-4-methylsulfinylpyrazole-3-carbonitrile has a molecular weight of 455.69 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-6-chloro-4-(trifluoromethyl)phenyl]-5-(ethylamino)-4-methylsulfinylpyrazole-3-carbonitrile is sourced from PubChem (CID 18005347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).