[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]methanol

C17H14F2N4O3 — CID 51037755

IUPAC[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]methanol
SMILESCc1cc(-n2nc(Nc3ccc4c(c3)OC(F)(F)O4)cc2CO)ccn1
InChIInChI=1S/C17H14F2N4O3/c1-10-6-12(4-5-20-10)23-13(9-24)8-16(22-23)21-11-2-3-14-15(7-11)26-17(18,19)25-14/h2-8,24H,9H2,1H3,(H,21,22)
InChIKeyHYGWNQYHDDUTCR-UHFFFAOYSA-N
MW360.32 g/mol
LogP3.13
Rot. Bonds4

About [3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]methanol

[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]methanol (PubChem CID 51037755) has the molecular formula C17H14F2N4O3 and a molecular weight of 360.32 g/mol. Its IUPAC name is [3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]methanol.

Molecular Properties

Compound Name[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]methanol
PubChem CID51037755
Molecular FormulaC17H14F2N4O3
Molecular Weight360.32 g/mol
Exact Mass360.10
IUPAC Name[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]methanol
SMILESCc1cc(-n2nc(Nc3ccc4c(c3)OC(F)(F)O4)cc2CO)ccn1
InChIInChI=1S/C17H14F2N4O3/c1-10-6-12(4-5-20-10)23-13(9-24)8-16(22-23)21-11-2-3-14-15(7-11)26-17(18,19)25-14/h2-8,24H,9H2,1H3,(H,21,22)
InChIKeyHYGWNQYHDDUTCR-UHFFFAOYSA-N
XLogP3.13
TPSA81.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.32
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]methanol?
The IUPAC name of [3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]methanol (CID 51037755) is [3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]methanol.
What is the SMILES notation for [3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]methanol?
The canonical SMILES for [3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]methanol is Cc1cc(-n2nc(Nc3ccc4c(c3)OC(F)(F)O4)cc2CO)ccn1.
What is the InChIKey of [3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]methanol?
The InChIKey is HYGWNQYHDDUTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2N4O3/c1-10-6-12(4-5-20-10)23-13(9-24)8-16(22-23)21-11-2-3-14-15(7-11)26-17(18,19)25-14/h2-8,24H,9H2,1H3,(H,21,22).
What are the key properties of [3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]methanol?
[3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]methanol has a molecular weight of 360.32 g/mol, XLogP of 3.13, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,2-difluoro-1,3-benzodioxol-5-yl)amino]-1-(2-methyl-4-pyridinyl)pyrazol-5-yl]methanol is sourced from PubChem (CID 51037755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).