3-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole

C17H23F3N6 — CID 72893448

IUPAC3-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
SMILESCN1CCC(Cc2nc(-c3n[nH]c4c3CCC4)n(CC(F)(F)F)n2)CC1
InChIInChI=1S/C17H23F3N6/c1-25-7-5-11(6-8-25)9-14-21-16(26(24-14)10-17(18,19)20)15-12-3-2-4-13(12)22-23-15/h11H,2-10H2,1H3,(H,22,23)
InChIKeyVQKMFHLFIHHCMK-UHFFFAOYSA-N
MW368.41 g/mol
LogP2.60
Rot. Bonds4

About 3-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole

3-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole (PubChem CID 72893448) has the molecular formula C17H23F3N6 and a molecular weight of 368.41 g/mol. Its IUPAC name is 3-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole.

Molecular Properties

Compound Name3-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
PubChem CID72893448
Molecular FormulaC17H23F3N6
Molecular Weight368.41 g/mol
Exact Mass368.19
IUPAC Name3-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole
SMILESCN1CCC(Cc2nc(-c3n[nH]c4c3CCC4)n(CC(F)(F)F)n2)CC1
InChIInChI=1S/C17H23F3N6/c1-25-7-5-11(6-8-25)9-14-21-16(26(24-14)10-17(18,19)20)15-12-3-2-4-13(12)22-23-15/h11H,2-10H2,1H3,(H,22,23)
InChIKeyVQKMFHLFIHHCMK-UHFFFAOYSA-N
XLogP2.60
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.41
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
The IUPAC name of 3-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole (CID 72893448) is 3-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole.
What is the SMILES notation for 3-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
The canonical SMILES for 3-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole is CN1CCC(Cc2nc(-c3n[nH]c4c3CCC4)n(CC(F)(F)F)n2)CC1.
What is the InChIKey of 3-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
The InChIKey is VQKMFHLFIHHCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F3N6/c1-25-7-5-11(6-8-25)9-14-21-16(26(24-14)10-17(18,19)20)15-12-3-2-4-13(12)22-23-15/h11H,2-10H2,1H3,(H,22,23).
What are the key properties of 3-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole?
3-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole has a molecular weight of 368.41 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(1-methylpiperidin-4-yl)methyl]-2-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]-1,4,5,6-tetrahydrocyclopenta[d]pyrazole is sourced from PubChem (CID 72893448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).