1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]piperazine

C19H33N5O — CID 97471033

IUPAC1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]piperazine
SMILESCN1CCN([C@@H]2CCN(C3CCOCC3)[C@H]2Cc2cnn(C)c2)CC1
InChIInChI=1S/C19H33N5O/c1-21-7-9-23(10-8-21)18-3-6-24(17-4-11-25-12-5-17)19(18)13-16-14-20-22(2)15-16/h14-15,17-19H,3-13H2,1-2H3/t18-,19+/m1/s1
InChIKeyZQCBHHVIHABOGO-MOPGFXCFSA-N
MW347.51 g/mol
LogP0.83
Rot. Bonds4

About 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]piperazine

1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]piperazine (PubChem CID 97471033) has the molecular formula C19H33N5O and a molecular weight of 347.51 g/mol. Its IUPAC name is 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]piperazine
PubChem CID97471033
Molecular FormulaC19H33N5O
Molecular Weight347.51 g/mol
Exact Mass347.27
IUPAC Name1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]piperazine
SMILESCN1CCN([C@@H]2CCN(C3CCOCC3)[C@H]2Cc2cnn(C)c2)CC1
InChIInChI=1S/C19H33N5O/c1-21-7-9-23(10-8-21)18-3-6-24(17-4-11-25-12-5-17)19(18)13-16-14-20-22(2)15-16/h14-15,17-19H,3-13H2,1-2H3/t18-,19+/m1/s1
InChIKeyZQCBHHVIHABOGO-MOPGFXCFSA-N
XLogP0.83
TPSA36.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]piperazine?
The IUPAC name of 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]piperazine (CID 97471033) is 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]piperazine.
What is the SMILES notation for 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]piperazine?
The canonical SMILES for 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]piperazine is CN1CCN([C@@H]2CCN(C3CCOCC3)[C@H]2Cc2cnn(C)c2)CC1.
What is the InChIKey of 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]piperazine?
The InChIKey is ZQCBHHVIHABOGO-MOPGFXCFSA-N. The full InChI is InChI=1S/C19H33N5O/c1-21-7-9-23(10-8-21)18-3-6-24(17-4-11-25-12-5-17)19(18)13-16-14-20-22(2)15-16/h14-15,17-19H,3-13H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]piperazine?
1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]piperazine has a molecular weight of 347.51 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]piperazine is sourced from PubChem (CID 97471033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).