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

C18H31N5O — CID 127021121

IUPAC1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-yl)pyrrolidin-3-yl]piperazine
SMILESCN1CCN([C@@H]2CCN(C3CCOC3)[C@H]2Cc2cnn(C)c2)CC1
InChIInChI=1S/C18H31N5O/c1-20-6-8-22(9-7-20)17-3-5-23(16-4-10-24-14-16)18(17)11-15-12-19-21(2)13-15/h12-13,16-18H,3-11,14H2,1-2H3/t16?,17-,18+/m1/s1
InChIKeyIKCIGIQXMBELPP-RWZMTBSZSA-N
MW333.48 g/mol
LogP0.44
Rot. Bonds4

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

1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-yl)pyrrolidin-3-yl]piperazine (PubChem CID 127021121) has the molecular formula C18H31N5O and a molecular weight of 333.48 g/mol. Its IUPAC name is 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-yl)pyrrolidin-3-yl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-yl)pyrrolidin-3-yl]piperazine
PubChem CID127021121
Molecular FormulaC18H31N5O
Molecular Weight333.48 g/mol
Exact Mass333.25
IUPAC Name1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-yl)pyrrolidin-3-yl]piperazine
SMILESCN1CCN([C@@H]2CCN(C3CCOC3)[C@H]2Cc2cnn(C)c2)CC1
InChIInChI=1S/C18H31N5O/c1-20-6-8-22(9-7-20)17-3-5-23(16-4-10-24-14-16)18(17)11-15-12-19-21(2)13-15/h12-13,16-18H,3-11,14H2,1-2H3/t16?,17-,18+/m1/s1
InChIKeyIKCIGIQXMBELPP-RWZMTBSZSA-N
XLogP0.44
TPSA36.77 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.48
LogP ≤ 50.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-yl)pyrrolidin-3-yl]piperazine?
The IUPAC name of 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-yl)pyrrolidin-3-yl]piperazine (CID 127021121) is 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-yl)pyrrolidin-3-yl]piperazine.
What is the SMILES notation for 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-yl)pyrrolidin-3-yl]piperazine?
The canonical SMILES for 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-yl)pyrrolidin-3-yl]piperazine is CN1CCN([C@@H]2CCN(C3CCOC3)[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-yl)pyrrolidin-3-yl]piperazine?
The InChIKey is IKCIGIQXMBELPP-RWZMTBSZSA-N. The full InChI is InChI=1S/C18H31N5O/c1-20-6-8-22(9-7-20)17-3-5-23(16-4-10-24-14-16)18(17)11-15-12-19-21(2)13-15/h12-13,16-18H,3-11,14H2,1-2H3/t16?,17-,18+/m1/s1.
What are the key properties of 1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-yl)pyrrolidin-3-yl]piperazine?
1-methyl-4-[(2S,3R)-2-[(1-methylpyrazol-4-yl)methyl]-1-(oxolan-3-yl)pyrrolidin-3-yl]piperazine has a molecular weight of 333.48 g/mol, XLogP of 0.44, 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-(oxolan-3-yl)pyrrolidin-3-yl]piperazine is sourced from PubChem (CID 127021121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).