[4-(4-fluorophenyl)piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone

C22H21F4N5OS — CID 3134063

IUPAC[4-(4-fluorophenyl)piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESO=C(c1cnn2c1NC(c1cccs1)CC2C(F)(F)F)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H21F4N5OS/c23-14-3-5-15(6-4-14)29-7-9-30(10-8-29)21(32)16-13-27-31-19(22(24,25)26)12-17(28-20(16)31)18-2-1-11-33-18/h1-6,11,13,17,19,28H,7-10,12H2
InChIKeyLGMHMGBHTZUMSS-UHFFFAOYSA-N
MW479.50 g/mol
LogP4.71
Rot. Bonds3

About [4-(4-fluorophenyl)piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone

[4-(4-fluorophenyl)piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 3134063) has the molecular formula C22H21F4N5OS and a molecular weight of 479.50 g/mol. Its IUPAC name is [4-(4-fluorophenyl)piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID3134063
Molecular FormulaC22H21F4N5OS
Molecular Weight479.50 g/mol
Exact Mass479.14
IUPAC Name[4-(4-fluorophenyl)piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESO=C(c1cnn2c1NC(c1cccs1)CC2C(F)(F)F)N1CCN(c2ccc(F)cc2)CC1
InChIInChI=1S/C22H21F4N5OS/c23-14-3-5-15(6-4-14)29-7-9-30(10-8-29)21(32)16-13-27-31-19(22(24,25)26)12-17(28-20(16)31)18-2-1-11-33-18/h1-6,11,13,17,19,28H,7-10,12H2
InChIKeyLGMHMGBHTZUMSS-UHFFFAOYSA-N
XLogP4.71
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-(4-fluorophenyl)piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone with MolForge

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Related Compounds

[(5R,7R)-3-chloro-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]-[4-(4-fluorophenyl)piperazin-1-yl]methanone
CID 1368728
furan-2-yl-[4-[(5S,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]methanone
CID 1249161
[4-(4-fluorophenyl)piperazin-1-yl]-[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 3143675
(5S,7S)-N-(4-bromophenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1127369
(5R,7R)-N-pyridin-3-yl-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1368047
[5-(3-methoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 3143676
[(5R,7R)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]-[(1S,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 136857140
(5R,7S)-N-[4-[(1S)-1-hydroxyethyl]phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1013570
(5R,7R)-N-[4-(2-methylimidazol-1-yl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135896294
(5S,7S)-N-[4-(2-methylimidazol-1-yl)phenyl]-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135896293
(5R,7S)-N-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 135941936
(5R,7R)-N-(5-chloro-2-hydroxyphenyl)-5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 1127359

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of [4-(4-fluorophenyl)piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 3134063) is [4-(4-fluorophenyl)piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for [4-(4-fluorophenyl)piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for [4-(4-fluorophenyl)piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone is O=C(c1cnn2c1NC(c1cccs1)CC2C(F)(F)F)N1CCN(c2ccc(F)cc2)CC1.
What is the InChIKey of [4-(4-fluorophenyl)piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is LGMHMGBHTZUMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N5OS/c23-14-3-5-15(6-4-14)29-7-9-30(10-8-29)21(32)16-13-27-31-19(22(24,25)26)12-17(28-20(16)31)18-2-1-11-33-18/h1-6,11,13,17,19,28H,7-10,12H2.
What are the key properties of [4-(4-fluorophenyl)piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone?
[4-(4-fluorophenyl)piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 479.50 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)piperazin-1-yl]-[5-thiophen-2-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 3134063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).