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

C19H33N5O — CID 127021120

IUPAC1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)pyrrolidin-3-yl]piperazine
SMILESCN1CCN([C@@H]2CCN(CC3CCOC3)[C@H]2Cc2cnn(C)c2)CC1
InChIInChI=1S/C19H33N5O/c1-21-6-8-23(9-7-21)18-3-5-24(14-16-4-10-25-15-16)19(18)11-17-12-20-22(2)13-17/h12-13,16,18-19H,3-11,14-15H2,1-2H3/t16?,18-,19+/m1/s1
InChIKeyVRTPZEFCEBWESD-VITQDTLGSA-N
MW347.51 g/mol
LogP0.69
Rot. Bonds5

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

1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)pyrrolidin-3-yl]piperazine (PubChem CID 127021120) 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-(oxolan-3-ylmethyl)pyrrolidin-3-yl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)pyrrolidin-3-yl]piperazine
PubChem CID127021120
Molecular FormulaC19H33N5O
Molecular Weight347.51 g/mol
Exact Mass347.27
IUPAC Name1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)pyrrolidin-3-yl]piperazine
SMILESCN1CCN([C@@H]2CCN(CC3CCOC3)[C@H]2Cc2cnn(C)c2)CC1
InChIInChI=1S/C19H33N5O/c1-21-6-8-23(9-7-21)18-3-5-24(14-16-4-10-25-15-16)19(18)11-17-12-20-22(2)13-17/h12-13,16,18-19H,3-11,14-15H2,1-2H3/t16?,18-,19+/m1/s1
InChIKeyVRTPZEFCEBWESD-VITQDTLGSA-N
XLogP0.69
TPSA36.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 50.69
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-(oxolan-3-ylmethyl)pyrrolidin-3-yl]piperazine?
The IUPAC name of 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)pyrrolidin-3-yl]piperazine (CID 127021120) is 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)pyrrolidin-3-yl]piperazine.
What is the SMILES notation for 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)pyrrolidin-3-yl]piperazine?
The canonical SMILES for 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)pyrrolidin-3-yl]piperazine is CN1CCN([C@@H]2CCN(CC3CCOC3)[C@H]2Cc2cnn(C)c2)CC1.
What is the InChIKey of 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)pyrrolidin-3-yl]piperazine?
The InChIKey is VRTPZEFCEBWESD-VITQDTLGSA-N. The full InChI is InChI=1S/C19H33N5O/c1-21-6-8-23(9-7-21)18-3-5-24(14-16-4-10-25-15-16)19(18)11-17-12-20-22(2)13-17/h12-13,16,18-19H,3-11,14-15H2,1-2H3/t16?,18-,19+/m1/s1.
What are the key properties of 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)pyrrolidin-3-yl]piperazine?
1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-ylmethyl)pyrrolidin-3-yl]piperazine has a molecular weight of 347.51 g/mol, XLogP of 0.69, 5 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-(oxolan-3-ylmethyl)pyrrolidin-3-yl]piperazine is sourced from PubChem (CID 127021120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).