[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone

C21H26N6O2 — CID 121314175

IUPAC[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone
SMILESC[C@@H]1CC[C@@H](n2cc(C(C)(C)O)cn2)CN1C(=O)c1cccnc1-n1cccn1
InChIInChI=1S/C21H26N6O2/c1-15-7-8-17(27-13-16(12-24-27)21(2,3)29)14-25(15)20(28)18-6-4-9-22-19(18)26-11-5-10-23-26/h4-6,9-13,15,17,29H,7-8,14H2,1-3H3/t15-,17-/m1/s1
InChIKeyDHSHERCUNIPCCQ-NVXWUHKLSA-N
MW394.48 g/mol
LogP2.56
Rot. Bonds4

About [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone

[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone (PubChem CID 121314175) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone
PubChem CID121314175
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC Name[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone
SMILESC[C@@H]1CC[C@@H](n2cc(C(C)(C)O)cn2)CN1C(=O)c1cccnc1-n1cccn1
InChIInChI=1S/C21H26N6O2/c1-15-7-8-17(27-13-16(12-24-27)21(2,3)29)14-25(15)20(28)18-6-4-9-22-19(18)26-11-5-10-23-26/h4-6,9-13,15,17,29H,7-8,14H2,1-3H3/t15-,17-/m1/s1
InChIKeyDHSHERCUNIPCCQ-NVXWUHKLSA-N
XLogP2.56
TPSA89.07 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-yl-3-pyridinyl)methanone?
The IUPAC name of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone (CID 121314175) is [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-yl-3-pyridinyl)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-yl-3-pyridinyl)methanone?
The canonical SMILES for [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone is C[C@@H]1CC[C@@H](n2cc(C(C)(C)O)cn2)CN1C(=O)c1cccnc1-n1cccn1.
What is the InChIKey of [(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone?
The InChIKey is DHSHERCUNIPCCQ-NVXWUHKLSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-15-7-8-17(27-13-16(12-24-27)21(2,3)29)14-25(15)20(28)18-6-4-9-22-19(18)26-11-5-10-23-26/h4-6,9-13,15,17,29H,7-8,14H2,1-3H3/t15-,17-/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-yl-3-pyridinyl)methanone?
[(2R,5R)-5-[4-(2-hydroxypropan-2-yl)pyrazol-1-yl]-2-methylpiperidin-1-yl]-(2-pyrazol-1-yl-3-pyridinyl)methanone has a molecular weight of 394.48 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 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-yl-3-pyridinyl)methanone is sourced from PubChem (CID 121314175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).