[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone

C19H20N6O3 — CID 136988480

IUPAC[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone
SMILESO=C(c1cc(-c2ccccc2O)n[nH]1)N1CC[C@@H](Nc2ncccn2)[C@H](O)C1
InChIInChI=1S/C19H20N6O3/c26-16-5-2-1-4-12(16)14-10-15(24-23-14)18(28)25-9-6-13(17(27)11-25)22-19-20-7-3-8-21-19/h1-5,7-8,10,13,17,26-27H,6,9,11H2,(H,23,24)(H,20,21,22)/t13-,17-/m1/s1
InChIKeyVVOUZWAXUOTKPN-CXAGYDPISA-N
MW380.41 g/mol
LogP1.26
Rot. Bonds4

About [3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone

[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone (PubChem CID 136988480) has the molecular formula C19H20N6O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is [3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone
PubChem CID136988480
Molecular FormulaC19H20N6O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Name[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone
SMILESO=C(c1cc(-c2ccccc2O)n[nH]1)N1CC[C@@H](Nc2ncccn2)[C@H](O)C1
InChIInChI=1S/C19H20N6O3/c26-16-5-2-1-4-12(16)14-10-15(24-23-14)18(28)25-9-6-13(17(27)11-25)22-19-20-7-3-8-21-19/h1-5,7-8,10,13,17,26-27H,6,9,11H2,(H,23,24)(H,20,21,22)/t13-,17-/m1/s1
InChIKeyVVOUZWAXUOTKPN-CXAGYDPISA-N
XLogP1.26
TPSA127.26 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 51.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone?
The IUPAC name of [3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone (CID 136988480) is [3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone.
What is the SMILES notation for [3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone?
The canonical SMILES for [3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone is O=C(c1cc(-c2ccccc2O)n[nH]1)N1CC[C@@H](Nc2ncccn2)[C@H](O)C1.
What is the InChIKey of [3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone?
The InChIKey is VVOUZWAXUOTKPN-CXAGYDPISA-N. The full InChI is InChI=1S/C19H20N6O3/c26-16-5-2-1-4-12(16)14-10-15(24-23-14)18(28)25-9-6-13(17(27)11-25)22-19-20-7-3-8-21-19/h1-5,7-8,10,13,17,26-27H,6,9,11H2,(H,23,24)(H,20,21,22)/t13-,17-/m1/s1.
What are the key properties of [3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone?
[3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone has a molecular weight of 380.41 g/mol, XLogP of 1.26, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-hydroxyphenyl)-1H-pyrazol-5-yl]-[(3R,4R)-3-hydroxy-4-(pyrimidin-2-ylamino)piperidin-1-yl]methanone is sourced from PubChem (CID 136988480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).