[(2S,3R)-3-methyloxolan-2-yl]-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone

C19H30N4O2 — CID 128582580

IUPAC[(2S,3R)-3-methyloxolan-2-yl]-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
SMILESC[C@@H]1CCO[C@@H]1C(=O)N1CCCC(c2[nH]ncc2CN2CCCC2)C1
InChIInChI=1S/C19H30N4O2/c1-14-6-10-25-18(14)19(24)23-9-4-5-15(13-23)17-16(11-20-21-17)12-22-7-2-3-8-22/h11,14-15,18H,2-10,12-13H2,1H3,(H,20,21)/t14-,15?,18+/m1/s1
InChIKeyXKQQHSASVJLLJY-STGLDUPZSA-N
MW346.48 g/mol
LogP2.14
Rot. Bonds4

About [(2S,3R)-3-methyloxolan-2-yl]-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone

[(2S,3R)-3-methyloxolan-2-yl]-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone (PubChem CID 128582580) has the molecular formula C19H30N4O2 and a molecular weight of 346.48 g/mol. Its IUPAC name is [(2S,3R)-3-methyloxolan-2-yl]-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone.

Molecular Properties

Compound Name[(2S,3R)-3-methyloxolan-2-yl]-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
PubChem CID128582580
Molecular FormulaC19H30N4O2
Molecular Weight346.48 g/mol
Exact Mass346.24
IUPAC Name[(2S,3R)-3-methyloxolan-2-yl]-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone
SMILESC[C@@H]1CCO[C@@H]1C(=O)N1CCCC(c2[nH]ncc2CN2CCCC2)C1
InChIInChI=1S/C19H30N4O2/c1-14-6-10-25-18(14)19(24)23-9-4-5-15(13-23)17-16(11-20-21-17)12-22-7-2-3-8-22/h11,14-15,18H,2-10,12-13H2,1H3,(H,20,21)/t14-,15?,18+/m1/s1
InChIKeyXKQQHSASVJLLJY-STGLDUPZSA-N
XLogP2.14
TPSA61.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-methyloxolan-2-yl]-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The IUPAC name of [(2S,3R)-3-methyloxolan-2-yl]-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone (CID 128582580) is [(2S,3R)-3-methyloxolan-2-yl]-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone.
What is the SMILES notation for [(2S,3R)-3-methyloxolan-2-yl]-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The canonical SMILES for [(2S,3R)-3-methyloxolan-2-yl]-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone is C[C@@H]1CCO[C@@H]1C(=O)N1CCCC(c2[nH]ncc2CN2CCCC2)C1.
What is the InChIKey of [(2S,3R)-3-methyloxolan-2-yl]-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
The InChIKey is XKQQHSASVJLLJY-STGLDUPZSA-N. The full InChI is InChI=1S/C19H30N4O2/c1-14-6-10-25-18(14)19(24)23-9-4-5-15(13-23)17-16(11-20-21-17)12-22-7-2-3-8-22/h11,14-15,18H,2-10,12-13H2,1H3,(H,20,21)/t14-,15?,18+/m1/s1.
What are the key properties of [(2S,3R)-3-methyloxolan-2-yl]-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone?
[(2S,3R)-3-methyloxolan-2-yl]-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone has a molecular weight of 346.48 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-methyloxolan-2-yl]-[3-[4-(pyrrolidin-1-ylmethyl)-1H-pyrazol-5-yl]piperidin-1-yl]methanone is sourced from PubChem (CID 128582580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).