[1-(2-fluorophenyl)pyrazol-3-yl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone

C22H25FN6O — CID 55652052

IUPAC[1-(2-fluorophenyl)pyrazol-3-yl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccn(-c2ccccc2F)n1)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C22H25FN6O/c23-17-8-3-4-9-19(17)29-14-11-18(26-29)22(30)27-12-6-7-16(15-27)21-25-24-20-10-2-1-5-13-28(20)21/h3-4,8-9,11,14,16H,1-2,5-7,10,12-13,15H2
InChIKeyFIHUTJTVKFQXHN-UHFFFAOYSA-N
MW408.48 g/mol
LogP3.35
Rot. Bonds3

About [1-(2-fluorophenyl)pyrazol-3-yl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone

[1-(2-fluorophenyl)pyrazol-3-yl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone (PubChem CID 55652052) has the molecular formula C22H25FN6O and a molecular weight of 408.48 g/mol. Its IUPAC name is [1-(2-fluorophenyl)pyrazol-3-yl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[1-(2-fluorophenyl)pyrazol-3-yl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
PubChem CID55652052
Molecular FormulaC22H25FN6O
Molecular Weight408.48 g/mol
Exact Mass408.21
IUPAC Name[1-(2-fluorophenyl)pyrazol-3-yl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
SMILESO=C(c1ccn(-c2ccccc2F)n1)N1CCCC(c2nnc3n2CCCCC3)C1
InChIInChI=1S/C22H25FN6O/c23-17-8-3-4-9-19(17)29-14-11-18(26-29)22(30)27-12-6-7-16(15-27)21-25-24-20-10-2-1-5-13-28(20)21/h3-4,8-9,11,14,16H,1-2,5-7,10,12-13,15H2
InChIKeyFIHUTJTVKFQXHN-UHFFFAOYSA-N
XLogP3.35
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.48
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(2-fluorophenyl)pyrazol-3-yl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
The IUPAC name of [1-(2-fluorophenyl)pyrazol-3-yl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone (CID 55652052) is [1-(2-fluorophenyl)pyrazol-3-yl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for [1-(2-fluorophenyl)pyrazol-3-yl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for [1-(2-fluorophenyl)pyrazol-3-yl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone is O=C(c1ccn(-c2ccccc2F)n1)N1CCCC(c2nnc3n2CCCCC3)C1.
What is the InChIKey of [1-(2-fluorophenyl)pyrazol-3-yl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
The InChIKey is FIHUTJTVKFQXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN6O/c23-17-8-3-4-9-19(17)29-14-11-18(26-29)22(30)27-12-6-7-16(15-27)21-25-24-20-10-2-1-5-13-28(20)21/h3-4,8-9,11,14,16H,1-2,5-7,10,12-13,15H2.
What are the key properties of [1-(2-fluorophenyl)pyrazol-3-yl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone?
[1-(2-fluorophenyl)pyrazol-3-yl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone has a molecular weight of 408.48 g/mol, XLogP of 3.35, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-fluorophenyl)pyrazol-3-yl]-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 55652052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).