N-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazol-7-amine

C18H22F3N3O2S — CID 138999023

IUPACN-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazol-7-amine
SMILESCC(C)n1cc2c(n1)C(Nc1ccc(S(C)(=O)=O)cc1C(F)(F)F)CCC2
InChIInChI=1S/C18H22F3N3O2S/c1-11(2)24-10-12-5-4-6-16(17(12)23-24)22-15-8-7-13(27(3,25)26)9-14(15)18(19,20)21/h7-11,16,22H,4-6H2,1-3H3
InChIKeyKKLKELNIRXSPKQ-UHFFFAOYSA-N
MW401.45 g/mol
LogP4.38
Rot. Bonds4

About N-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazol-7-amine

N-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazol-7-amine (PubChem CID 138999023) has the molecular formula C18H22F3N3O2S and a molecular weight of 401.45 g/mol. Its IUPAC name is N-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazol-7-amine.

Molecular Properties

Compound NameN-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazol-7-amine
PubChem CID138999023
Molecular FormulaC18H22F3N3O2S
Molecular Weight401.45 g/mol
Exact Mass401.14
IUPAC NameN-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazol-7-amine
SMILESCC(C)n1cc2c(n1)C(Nc1ccc(S(C)(=O)=O)cc1C(F)(F)F)CCC2
InChIInChI=1S/C18H22F3N3O2S/c1-11(2)24-10-12-5-4-6-16(17(12)23-24)22-15-8-7-13(27(3,25)26)9-14(15)18(19,20)21/h7-11,16,22H,4-6H2,1-3H3
InChIKeyKKLKELNIRXSPKQ-UHFFFAOYSA-N
XLogP4.38
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.45
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazol-7-amine?
The IUPAC name of N-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazol-7-amine (CID 138999023) is N-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazol-7-amine.
What is the SMILES notation for N-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazol-7-amine?
The canonical SMILES for N-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazol-7-amine is CC(C)n1cc2c(n1)C(Nc1ccc(S(C)(=O)=O)cc1C(F)(F)F)CCC2.
What is the InChIKey of N-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazol-7-amine?
The InChIKey is KKLKELNIRXSPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3N3O2S/c1-11(2)24-10-12-5-4-6-16(17(12)23-24)22-15-8-7-13(27(3,25)26)9-14(15)18(19,20)21/h7-11,16,22H,4-6H2,1-3H3.
What are the key properties of N-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazol-7-amine?
N-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazol-7-amine has a molecular weight of 401.45 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methylsulfonyl-2-(trifluoromethyl)phenyl]-2-propan-2-yl-4,5,6,7-tetrahydroindazol-7-amine is sourced from PubChem (CID 138999023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).