2-[1-[1-(4-pyrazol-1-ylbutan-2-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine

C17H29N7 — CID 46985562

IUPAC2-[1-[1-(4-pyrazol-1-ylbutan-2-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine
SMILESCC(CCn1cccn1)N1CCC(n2cc(C(C)(C)N)nn2)CC1
InChIInChI=1S/C17H29N7/c1-14(5-12-23-9-4-8-19-23)22-10-6-15(7-11-22)24-13-16(20-21-24)17(2,3)18/h4,8-9,13-15H,5-7,10-12,18H2,1-3H3
InChIKeyMJBNYJDKIUBCLF-UHFFFAOYSA-N
MW331.47 g/mol
LogP1.78
Rot. Bonds6

About 2-[1-[1-(4-pyrazol-1-ylbutan-2-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine

2-[1-[1-(4-pyrazol-1-ylbutan-2-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine (PubChem CID 46985562) has the molecular formula C17H29N7 and a molecular weight of 331.47 g/mol. Its IUPAC name is 2-[1-[1-(4-pyrazol-1-ylbutan-2-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine.

Molecular Properties

Compound Name2-[1-[1-(4-pyrazol-1-ylbutan-2-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine
PubChem CID46985562
Molecular FormulaC17H29N7
Molecular Weight331.47 g/mol
Exact Mass331.25
IUPAC Name2-[1-[1-(4-pyrazol-1-ylbutan-2-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine
SMILESCC(CCn1cccn1)N1CCC(n2cc(C(C)(C)N)nn2)CC1
InChIInChI=1S/C17H29N7/c1-14(5-12-23-9-4-8-19-23)22-10-6-15(7-11-22)24-13-16(20-21-24)17(2,3)18/h4,8-9,13-15H,5-7,10-12,18H2,1-3H3
InChIKeyMJBNYJDKIUBCLF-UHFFFAOYSA-N
XLogP1.78
TPSA77.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.47
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(4-pyrazol-1-ylbutan-2-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine?
The IUPAC name of 2-[1-[1-(4-pyrazol-1-ylbutan-2-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine (CID 46985562) is 2-[1-[1-(4-pyrazol-1-ylbutan-2-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine.
What is the SMILES notation for 2-[1-[1-(4-pyrazol-1-ylbutan-2-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine?
The canonical SMILES for 2-[1-[1-(4-pyrazol-1-ylbutan-2-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine is CC(CCn1cccn1)N1CCC(n2cc(C(C)(C)N)nn2)CC1.
What is the InChIKey of 2-[1-[1-(4-pyrazol-1-ylbutan-2-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine?
The InChIKey is MJBNYJDKIUBCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N7/c1-14(5-12-23-9-4-8-19-23)22-10-6-15(7-11-22)24-13-16(20-21-24)17(2,3)18/h4,8-9,13-15H,5-7,10-12,18H2,1-3H3.
What are the key properties of 2-[1-[1-(4-pyrazol-1-ylbutan-2-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine?
2-[1-[1-(4-pyrazol-1-ylbutan-2-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine has a molecular weight of 331.47 g/mol, XLogP of 1.78, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(4-pyrazol-1-ylbutan-2-yl)piperidin-4-yl]triazol-4-yl]propan-2-amine is sourced from PubChem (CID 46985562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).