1-methyl-4-[2-[3-methyl-4-[(3-pyrazol-1-ylazetidin-1-yl)methyl]pyrazol-1-yl]ethyl]piperazine

C18H29N7 — CID 50982508

IUPAC1-methyl-4-[2-[3-methyl-4-[(3-pyrazol-1-ylazetidin-1-yl)methyl]pyrazol-1-yl]ethyl]piperazine
SMILESCc1nn(CCN2CCN(C)CC2)cc1CN1CC(n2cccn2)C1
InChIInChI=1S/C18H29N7/c1-16-17(12-23-14-18(15-23)25-5-3-4-19-25)13-24(20-16)11-10-22-8-6-21(2)7-9-22/h3-5,13,18H,6-12,14-15H2,1-2H3
InChIKeyXFAYVSSIXWAQJF-UHFFFAOYSA-N
MW343.48 g/mol
LogP0.69
Rot. Bonds6

About 1-methyl-4-[2-[3-methyl-4-[(3-pyrazol-1-ylazetidin-1-yl)methyl]pyrazol-1-yl]ethyl]piperazine

1-methyl-4-[2-[3-methyl-4-[(3-pyrazol-1-ylazetidin-1-yl)methyl]pyrazol-1-yl]ethyl]piperazine (PubChem CID 50982508) has the molecular formula C18H29N7 and a molecular weight of 343.48 g/mol. Its IUPAC name is 1-methyl-4-[2-[3-methyl-4-[(3-pyrazol-1-ylazetidin-1-yl)methyl]pyrazol-1-yl]ethyl]piperazine.

Molecular Properties

Compound Name1-methyl-4-[2-[3-methyl-4-[(3-pyrazol-1-ylazetidin-1-yl)methyl]pyrazol-1-yl]ethyl]piperazine
PubChem CID50982508
Molecular FormulaC18H29N7
Molecular Weight343.48 g/mol
Exact Mass343.25
IUPAC Name1-methyl-4-[2-[3-methyl-4-[(3-pyrazol-1-ylazetidin-1-yl)methyl]pyrazol-1-yl]ethyl]piperazine
SMILESCc1nn(CCN2CCN(C)CC2)cc1CN1CC(n2cccn2)C1
InChIInChI=1S/C18H29N7/c1-16-17(12-23-14-18(15-23)25-5-3-4-19-25)13-24(20-16)11-10-22-8-6-21(2)7-9-22/h3-5,13,18H,6-12,14-15H2,1-2H3
InChIKeyXFAYVSSIXWAQJF-UHFFFAOYSA-N
XLogP0.69
TPSA45.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 50.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[3-methyl-4-[(3-pyrazol-1-ylazetidin-1-yl)methyl]pyrazol-1-yl]ethyl]piperazine?
The IUPAC name of 1-methyl-4-[2-[3-methyl-4-[(3-pyrazol-1-ylazetidin-1-yl)methyl]pyrazol-1-yl]ethyl]piperazine (CID 50982508) is 1-methyl-4-[2-[3-methyl-4-[(3-pyrazol-1-ylazetidin-1-yl)methyl]pyrazol-1-yl]ethyl]piperazine.
What is the SMILES notation for 1-methyl-4-[2-[3-methyl-4-[(3-pyrazol-1-ylazetidin-1-yl)methyl]pyrazol-1-yl]ethyl]piperazine?
The canonical SMILES for 1-methyl-4-[2-[3-methyl-4-[(3-pyrazol-1-ylazetidin-1-yl)methyl]pyrazol-1-yl]ethyl]piperazine is Cc1nn(CCN2CCN(C)CC2)cc1CN1CC(n2cccn2)C1.
What is the InChIKey of 1-methyl-4-[2-[3-methyl-4-[(3-pyrazol-1-ylazetidin-1-yl)methyl]pyrazol-1-yl]ethyl]piperazine?
The InChIKey is XFAYVSSIXWAQJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N7/c1-16-17(12-23-14-18(15-23)25-5-3-4-19-25)13-24(20-16)11-10-22-8-6-21(2)7-9-22/h3-5,13,18H,6-12,14-15H2,1-2H3.
What are the key properties of 1-methyl-4-[2-[3-methyl-4-[(3-pyrazol-1-ylazetidin-1-yl)methyl]pyrazol-1-yl]ethyl]piperazine?
1-methyl-4-[2-[3-methyl-4-[(3-pyrazol-1-ylazetidin-1-yl)methyl]pyrazol-1-yl]ethyl]piperazine has a molecular weight of 343.48 g/mol, XLogP of 0.69, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[3-methyl-4-[(3-pyrazol-1-ylazetidin-1-yl)methyl]pyrazol-1-yl]ethyl]piperazine is sourced from PubChem (CID 50982508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).