[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone

C22H27N5O2 — CID 121314180

IUPAC[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone
SMILESC[C@@H]1CC[C@@H](n2cc(C(C)(C)O)cn2)CN1C(=O)c1ccccc1-n1cccn1
InChIInChI=1S/C22H27N5O2/c1-16-9-10-18(27-14-17(13-24-27)22(2,3)29)15-25(16)21(28)19-7-4-5-8-20(19)26-12-6-11-23-26/h4-8,11-14,16,18,29H,9-10,15H2,1-3H3/t16-,18-/m1/s1
InChIKeyZSMWZIXJMDJNHB-SJLPKXTDSA-N
MW393.49 g/mol
LogP3.16
Rot. Bonds4

About [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone

[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone (PubChem CID 121314180) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone
PubChem CID121314180
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone
SMILESC[C@@H]1CC[C@@H](n2cc(C(C)(C)O)cn2)CN1C(=O)c1ccccc1-n1cccn1
InChIInChI=1S/C22H27N5O2/c1-16-9-10-18(27-14-17(13-24-27)22(2,3)29)15-25(16)21(28)19-7-4-5-8-20(19)26-12-6-11-23-26/h4-8,11-14,16,18,29H,9-10,15H2,1-3H3/t16-,18-/m1/s1
InChIKeyZSMWZIXJMDJNHB-SJLPKXTDSA-N
XLogP3.16
TPSA76.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone?
The IUPAC name of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone (CID 121314180) is [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone.
What is the SMILES notation for [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone?
The canonical SMILES for [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone is C[C@@H]1CC[C@@H](n2cc(C(C)(C)O)cn2)CN1C(=O)c1ccccc1-n1cccn1.
What is the InChIKey of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone?
The InChIKey is ZSMWZIXJMDJNHB-SJLPKXTDSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-16-9-10-18(27-14-17(13-24-27)22(2,3)29)15-25(16)21(28)19-7-4-5-8-20(19)26-12-6-11-23-26/h4-8,11-14,16,18,29H,9-10,15H2,1-3H3/t16-,18-/m1/s1.
What are the key properties of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone?
[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone has a molecular weight of 393.49 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-ylphenyl)methanone is sourced from PubChem (CID 121314180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).