2-[4-[[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

C19H20F3N3O4S — CID 44611105

IUPAC2-[4-[[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESC=C(C)c1cc(C(F)(F)F)cc(S(=O)(=O)NC2CCCc3c2cnn3CC(=O)O)c1
InChIInChI=1S/C19H20F3N3O4S/c1-11(2)12-6-13(19(20,21)22)8-14(7-12)30(28,29)24-16-4-3-5-17-15(16)9-23-25(17)10-18(26)27/h6-9,16,24H,1,3-5,10H2,2H3,(H,26,27)
InChIKeySQEOLKRWNKXBCL-UHFFFAOYSA-N
MW443.45 g/mol
LogP3.38
Rot. Bonds6

About 2-[4-[[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid

2-[4-[[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (PubChem CID 44611105) has the molecular formula C19H20F3N3O4S and a molecular weight of 443.45 g/mol. Its IUPAC name is 2-[4-[[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
PubChem CID44611105
Molecular FormulaC19H20F3N3O4S
Molecular Weight443.45 g/mol
Exact Mass443.11
IUPAC Name2-[4-[[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid
SMILESC=C(C)c1cc(C(F)(F)F)cc(S(=O)(=O)NC2CCCc3c2cnn3CC(=O)O)c1
InChIInChI=1S/C19H20F3N3O4S/c1-11(2)12-6-13(19(20,21)22)8-14(7-12)30(28,29)24-16-4-3-5-17-15(16)9-23-25(17)10-18(26)27/h6-9,16,24H,1,3-5,10H2,2H3,(H,26,27)
InChIKeySQEOLKRWNKXBCL-UHFFFAOYSA-N
XLogP3.38
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.45
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The IUPAC name of 2-[4-[[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid (CID 44611105) is 2-[4-[[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-[[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-[[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is C=C(C)c1cc(C(F)(F)F)cc(S(=O)(=O)NC2CCCc3c2cnn3CC(=O)O)c1.
What is the InChIKey of 2-[4-[[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
The InChIKey is SQEOLKRWNKXBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N3O4S/c1-11(2)12-6-13(19(20,21)22)8-14(7-12)30(28,29)24-16-4-3-5-17-15(16)9-23-25(17)10-18(26)27/h6-9,16,24H,1,3-5,10H2,2H3,(H,26,27).
What are the key properties of 2-[4-[[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid?
2-[4-[[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid has a molecular weight of 443.45 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]sulfonylamino]-4,5,6,7-tetrahydroindazol-1-yl]acetic acid is sourced from PubChem (CID 44611105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).