4-[1-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-pyrazol-1-yl-3-pyridinyl]triazol-4-yl]-2-methylbutan-2-ol

C18H25N7O2 — CID 175044606

IUPAC4-[1-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-pyrazol-1-yl-3-pyridinyl]triazol-4-yl]-2-methylbutan-2-ol
SMILESC[C@@H](CO)Nc1cc(-n2cccn2)ncc1-n1cc(CCC(C)(C)O)nn1
InChIInChI=1S/C18H25N7O2/c1-13(12-26)21-15-9-17(24-8-4-7-20-24)19-10-16(15)25-11-14(22-23-25)5-6-18(2,3)27/h4,7-11,13,26-27H,5-6,12H2,1-3H3,(H,19,21)/t13-/m0/s1
InChIKeyKMXFJRUJIIPIRB-ZDUSSCGKSA-N
MW371.45 g/mol
LogP1.34
Rot. Bonds8

About 4-[1-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-pyrazol-1-yl-3-pyridinyl]triazol-4-yl]-2-methylbutan-2-ol

4-[1-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-pyrazol-1-yl-3-pyridinyl]triazol-4-yl]-2-methylbutan-2-ol (PubChem CID 175044606) has the molecular formula C18H25N7O2 and a molecular weight of 371.45 g/mol. Its IUPAC name is 4-[1-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-pyrazol-1-yl-3-pyridinyl]triazol-4-yl]-2-methylbutan-2-ol.

Molecular Properties

Compound Name4-[1-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-pyrazol-1-yl-3-pyridinyl]triazol-4-yl]-2-methylbutan-2-ol
PubChem CID175044606
Molecular FormulaC18H25N7O2
Molecular Weight371.45 g/mol
Exact Mass371.21
IUPAC Name4-[1-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-pyrazol-1-yl-3-pyridinyl]triazol-4-yl]-2-methylbutan-2-ol
SMILESC[C@@H](CO)Nc1cc(-n2cccn2)ncc1-n1cc(CCC(C)(C)O)nn1
InChIInChI=1S/C18H25N7O2/c1-13(12-26)21-15-9-17(24-8-4-7-20-24)19-10-16(15)25-11-14(22-23-25)5-6-18(2,3)27/h4,7-11,13,26-27H,5-6,12H2,1-3H3,(H,19,21)/t13-/m0/s1
InChIKeyKMXFJRUJIIPIRB-ZDUSSCGKSA-N
XLogP1.34
TPSA113.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.45
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-pyrazol-1-yl-3-pyridinyl]triazol-4-yl]-2-methylbutan-2-ol?
The IUPAC name of 4-[1-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-pyrazol-1-yl-3-pyridinyl]triazol-4-yl]-2-methylbutan-2-ol (CID 175044606) is 4-[1-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-pyrazol-1-yl-3-pyridinyl]triazol-4-yl]-2-methylbutan-2-ol.
What is the SMILES notation for 4-[1-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-pyrazol-1-yl-3-pyridinyl]triazol-4-yl]-2-methylbutan-2-ol?
The canonical SMILES for 4-[1-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-pyrazol-1-yl-3-pyridinyl]triazol-4-yl]-2-methylbutan-2-ol is C[C@@H](CO)Nc1cc(-n2cccn2)ncc1-n1cc(CCC(C)(C)O)nn1.
What is the InChIKey of 4-[1-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-pyrazol-1-yl-3-pyridinyl]triazol-4-yl]-2-methylbutan-2-ol?
The InChIKey is KMXFJRUJIIPIRB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H25N7O2/c1-13(12-26)21-15-9-17(24-8-4-7-20-24)19-10-16(15)25-11-14(22-23-25)5-6-18(2,3)27/h4,7-11,13,26-27H,5-6,12H2,1-3H3,(H,19,21)/t13-/m0/s1.
What are the key properties of 4-[1-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-pyrazol-1-yl-3-pyridinyl]triazol-4-yl]-2-methylbutan-2-ol?
4-[1-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-pyrazol-1-yl-3-pyridinyl]triazol-4-yl]-2-methylbutan-2-ol has a molecular weight of 371.45 g/mol, XLogP of 1.34, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[[(2S)-1-hydroxypropan-2-yl]amino]-6-pyrazol-1-yl-3-pyridinyl]triazol-4-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 175044606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).