1-(4-benzylpiperazin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone

C21H25F3N4O — CID 1129714

IUPAC1-(4-benzylpiperazin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H25F3N4O/c22-21(23,24)20-17-8-4-5-9-18(17)28(25-20)15-19(29)27-12-10-26(11-13-27)14-16-6-2-1-3-7-16/h1-3,6-7H,4-5,8-15H2
InChIKeyYCCDPKZXAPYDTN-UHFFFAOYSA-N
MW406.45 g/mol
LogP3.13
Rot. Bonds4

About 1-(4-benzylpiperazin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone

1-(4-benzylpiperazin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone (PubChem CID 1129714) has the molecular formula C21H25F3N4O and a molecular weight of 406.45 g/mol. Its IUPAC name is 1-(4-benzylpiperazin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone.

Molecular Properties

Compound Name1-(4-benzylpiperazin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone
PubChem CID1129714
Molecular FormulaC21H25F3N4O
Molecular Weight406.45 g/mol
Exact Mass406.20
IUPAC Name1-(4-benzylpiperazin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone
SMILESO=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C21H25F3N4O/c22-21(23,24)20-17-8-4-5-9-18(17)28(25-20)15-19(29)27-12-10-26(11-13-27)14-16-6-2-1-3-7-16/h1-3,6-7H,4-5,8-15H2
InChIKeyYCCDPKZXAPYDTN-UHFFFAOYSA-N
XLogP3.13
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.45
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-({4-[6-methyl-3-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridin-1-yl]phenyl}methyl)-2-pyrrolidinone
CID 24951944
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645919
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(trifluoromethyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645920
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[1-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645921
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645922
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[1-methyl-3-(1,1,2,2,2-pentafluoroethyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645926
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(1,1,2,2,2-pentafluoroethyl)-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645927
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-1-methyl-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645929
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[3-(4-fluorophenyl)-2-methyl-2H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridin-5-yl]butan-1-one
CID 23645930
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[1-methyl-3-(trifluoromethyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]butan-1-one
CID 23645933
(3R)-3-amino-4-(2,5-difluorophenyl)-1-[2-methyl-3-(trifluoromethyl)-2H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridin-6-yl]butan-1-one
CID 23645935
2-[3-(3-Fluorophenyl)indazol-1-yl]-1-piperidin-1-ylethanone
CID 56837421

Frequently Asked Questions

What is the IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone?
The IUPAC name of 1-(4-benzylpiperazin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone (CID 1129714) is 1-(4-benzylpiperazin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone.
What is the SMILES notation for 1-(4-benzylpiperazin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone?
The canonical SMILES for 1-(4-benzylpiperazin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone is O=C(Cn1nc(C(F)(F)F)c2c1CCCC2)N1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(4-benzylpiperazin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone?
The InChIKey is YCCDPKZXAPYDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O/c22-21(23,24)20-17-8-4-5-9-18(17)28(25-20)15-19(29)27-12-10-26(11-13-27)14-16-6-2-1-3-7-16/h1-3,6-7H,4-5,8-15H2.
What are the key properties of 1-(4-benzylpiperazin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone?
1-(4-benzylpiperazin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone has a molecular weight of 406.45 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-benzylpiperazin-1-yl)-2-[3-(trifluoromethyl)-4,5,6,7-tetrahydroindazol-1-yl]ethanone is sourced from PubChem (CID 1129714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).