1-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine

C15H17F4N3 — CID 147436188

IUPAC1-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine
SMILESCC(C1=CCC(F)C=C1)n1nc(C(F)(F)F)c2c1CNCC2
InChIInChI=1S/C15H17F4N3/c1-9(10-2-4-11(16)5-3-10)22-13-8-20-7-6-12(13)14(21-22)15(17,18)19/h2-4,9,11,20H,5-8H2,1H3
InChIKeyDVIAHBPHGGHZRV-UHFFFAOYSA-N
MW315.31 g/mol
LogP3.33
Rot. Bonds2

About 1-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine

1-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine (PubChem CID 147436188) has the molecular formula C15H17F4N3 and a molecular weight of 315.31 g/mol. Its IUPAC name is 1-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine.

Molecular Properties

Compound Name1-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine
PubChem CID147436188
Molecular FormulaC15H17F4N3
Molecular Weight315.31 g/mol
Exact Mass315.14
IUPAC Name1-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine
SMILESCC(C1=CCC(F)C=C1)n1nc(C(F)(F)F)c2c1CNCC2
InChIInChI=1S/C15H17F4N3/c1-9(10-2-4-11(16)5-3-10)22-13-8-20-7-6-12(13)14(21-22)15(17,18)19/h2-4,9,11,20H,5-8H2,1H3
InChIKeyDVIAHBPHGGHZRV-UHFFFAOYSA-N
XLogP3.33
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine?
The IUPAC name of 1-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine (CID 147436188) is 1-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine.
What is the SMILES notation for 1-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine?
The canonical SMILES for 1-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine is CC(C1=CCC(F)C=C1)n1nc(C(F)(F)F)c2c1CNCC2.
What is the InChIKey of 1-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine?
The InChIKey is DVIAHBPHGGHZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F4N3/c1-9(10-2-4-11(16)5-3-10)22-13-8-20-7-6-12(13)14(21-22)15(17,18)19/h2-4,9,11,20H,5-8H2,1H3.
What are the key properties of 1-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine?
1-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine has a molecular weight of 315.31 g/mol, XLogP of 3.33, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorocyclohexa-1,5-dien-1-yl)ethyl]-3-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine is sourced from PubChem (CID 147436188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).