1-[5-amino-1-(pyridin-4-ylmethyl)pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol

C18H14F3N5OS — CID 17433366

IUPAC1-[5-amino-1-(pyridin-4-ylmethyl)pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
SMILESNc1c(C(O)(c2nc3ccccc3s2)C(F)(F)F)cnn1Cc1ccncc1
InChIInChI=1S/C18H14F3N5OS/c19-18(20,21)17(27,16-25-13-3-1-2-4-14(13)28-16)12-9-24-26(15(12)22)10-11-5-7-23-8-6-11/h1-9,27H,10,22H2
InChIKeyQTGRNXRGLIJCPU-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.32
Rot. Bonds4

About 1-[5-amino-1-(pyridin-4-ylmethyl)pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol

1-[5-amino-1-(pyridin-4-ylmethyl)pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol (PubChem CID 17433366) has the molecular formula C18H14F3N5OS and a molecular weight of 405.41 g/mol. Its IUPAC name is 1-[5-amino-1-(pyridin-4-ylmethyl)pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name1-[5-amino-1-(pyridin-4-ylmethyl)pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
PubChem CID17433366
Molecular FormulaC18H14F3N5OS
Molecular Weight405.41 g/mol
Exact Mass405.09
IUPAC Name1-[5-amino-1-(pyridin-4-ylmethyl)pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol
SMILESNc1c(C(O)(c2nc3ccccc3s2)C(F)(F)F)cnn1Cc1ccncc1
InChIInChI=1S/C18H14F3N5OS/c19-18(20,21)17(27,16-25-13-3-1-2-4-14(13)28-16)12-9-24-26(15(12)22)10-11-5-7-23-8-6-11/h1-9,27H,10,22H2
InChIKeyQTGRNXRGLIJCPU-UHFFFAOYSA-N
XLogP3.32
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-1-(pyridin-4-ylmethyl)pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol?
The IUPAC name of 1-[5-amino-1-(pyridin-4-ylmethyl)pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol (CID 17433366) is 1-[5-amino-1-(pyridin-4-ylmethyl)pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol.
What is the SMILES notation for 1-[5-amino-1-(pyridin-4-ylmethyl)pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol?
The canonical SMILES for 1-[5-amino-1-(pyridin-4-ylmethyl)pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol is Nc1c(C(O)(c2nc3ccccc3s2)C(F)(F)F)cnn1Cc1ccncc1.
What is the InChIKey of 1-[5-amino-1-(pyridin-4-ylmethyl)pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol?
The InChIKey is QTGRNXRGLIJCPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5OS/c19-18(20,21)17(27,16-25-13-3-1-2-4-14(13)28-16)12-9-24-26(15(12)22)10-11-5-7-23-8-6-11/h1-9,27H,10,22H2.
What are the key properties of 1-[5-amino-1-(pyridin-4-ylmethyl)pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol?
1-[5-amino-1-(pyridin-4-ylmethyl)pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol has a molecular weight of 405.41 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-1-(pyridin-4-ylmethyl)pyrazol-4-yl]-1-(1,3-benzothiazol-2-yl)-2,2,2-trifluoroethanol is sourced from PubChem (CID 17433366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).