ethane;4-methyl-1-[1-[(1-methylpyrrolidin-3-yl)methyl]azetidin-3-yl]pyrazole

C21H46N4 — CID 142409639

IUPACethane;4-methyl-1-[1-[(1-methylpyrrolidin-3-yl)methyl]azetidin-3-yl]pyrazole
SMILESCC.CC.CC.CC.Cc1cnn(C2CN(CC3CCN(C)C3)C2)c1
InChIInChI=1S/C13H22N4.4C2H6/c1-11-5-14-17(6-11)13-9-16(10-13)8-12-3-4-15(2)7-12;4*1-2/h5-6,12-13H,3-4,7-10H2,1-2H3;4*1-2H3
InChIKeyWNDRNBWBJGIDOJ-UHFFFAOYSA-N
MW354.63 g/mol
LogP5.10
Rot. Bonds3

About ethane;4-methyl-1-[1-[(1-methylpyrrolidin-3-yl)methyl]azetidin-3-yl]pyrazole

ethane;4-methyl-1-[1-[(1-methylpyrrolidin-3-yl)methyl]azetidin-3-yl]pyrazole (PubChem CID 142409639) has the molecular formula C21H46N4 and a molecular weight of 354.63 g/mol. Its IUPAC name is ethane;4-methyl-1-[1-[(1-methylpyrrolidin-3-yl)methyl]azetidin-3-yl]pyrazole.

Molecular Properties

Compound Nameethane;4-methyl-1-[1-[(1-methylpyrrolidin-3-yl)methyl]azetidin-3-yl]pyrazole
PubChem CID142409639
Molecular FormulaC21H46N4
Molecular Weight354.63 g/mol
Exact Mass354.37
IUPAC Nameethane;4-methyl-1-[1-[(1-methylpyrrolidin-3-yl)methyl]azetidin-3-yl]pyrazole
SMILESCC.CC.CC.CC.Cc1cnn(C2CN(CC3CCN(C)C3)C2)c1
InChIInChI=1S/C13H22N4.4C2H6/c1-11-5-14-17(6-11)13-9-16(10-13)8-12-3-4-15(2)7-12;4*1-2/h5-6,12-13H,3-4,7-10H2,1-2H3;4*1-2H3
InChIKeyWNDRNBWBJGIDOJ-UHFFFAOYSA-N
XLogP5.10
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.63
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-1-[1-[(1-methylpyrrolidin-3-yl)methyl]azetidin-3-yl]pyrazole?
The IUPAC name of ethane;4-methyl-1-[1-[(1-methylpyrrolidin-3-yl)methyl]azetidin-3-yl]pyrazole (CID 142409639) is ethane;4-methyl-1-[1-[(1-methylpyrrolidin-3-yl)methyl]azetidin-3-yl]pyrazole.
What is the SMILES notation for ethane;4-methyl-1-[1-[(1-methylpyrrolidin-3-yl)methyl]azetidin-3-yl]pyrazole?
The canonical SMILES for ethane;4-methyl-1-[1-[(1-methylpyrrolidin-3-yl)methyl]azetidin-3-yl]pyrazole is CC.CC.CC.CC.Cc1cnn(C2CN(CC3CCN(C)C3)C2)c1.
What is the InChIKey of ethane;4-methyl-1-[1-[(1-methylpyrrolidin-3-yl)methyl]azetidin-3-yl]pyrazole?
The InChIKey is WNDRNBWBJGIDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4.4C2H6/c1-11-5-14-17(6-11)13-9-16(10-13)8-12-3-4-15(2)7-12;4*1-2/h5-6,12-13H,3-4,7-10H2,1-2H3;4*1-2H3.
What are the key properties of ethane;4-methyl-1-[1-[(1-methylpyrrolidin-3-yl)methyl]azetidin-3-yl]pyrazole?
ethane;4-methyl-1-[1-[(1-methylpyrrolidin-3-yl)methyl]azetidin-3-yl]pyrazole has a molecular weight of 354.63 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-1-[1-[(1-methylpyrrolidin-3-yl)methyl]azetidin-3-yl]pyrazole is sourced from PubChem (CID 142409639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).