[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-[4-[4-[5-(trifluoromethyl)tetrazol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methanone

C20H19F3N10O — CID 166859654

IUPAC[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-[4-[4-[5-(trifluoromethyl)tetrazol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C(N1CCN(c2nccc(-n3nnnc3C(F)(F)F)n2)CC1)N1N=CC[C@H]1c1ccccc1
InChIInChI=1S/C20H19F3N10O/c21-20(22,23)17-27-28-29-33(17)16-7-8-24-18(26-16)30-10-12-31(13-11-30)19(34)32-15(6-9-25-32)14-4-2-1-3-5-14/h1-5,7-9,15H,6,10-13H2/t15-/m0/s1
InChIKeyBKTQDUKPRWJYLP-HNNXBMFYSA-N
MW472.44 g/mol
LogP2.15
Rot. Bonds3

About [(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-[4-[4-[5-(trifluoromethyl)tetrazol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methanone

[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-[4-[4-[5-(trifluoromethyl)tetrazol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 166859654) has the molecular formula C20H19F3N10O and a molecular weight of 472.44 g/mol. Its IUPAC name is [(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-[4-[4-[5-(trifluoromethyl)tetrazol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-[4-[4-[5-(trifluoromethyl)tetrazol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID166859654
Molecular FormulaC20H19F3N10O
Molecular Weight472.44 g/mol
Exact Mass472.17
IUPAC Name[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-[4-[4-[5-(trifluoromethyl)tetrazol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C(N1CCN(c2nccc(-n3nnnc3C(F)(F)F)n2)CC1)N1N=CC[C@H]1c1ccccc1
InChIInChI=1S/C20H19F3N10O/c21-20(22,23)17-27-28-29-33(17)16-7-8-24-18(26-16)30-10-12-31(13-11-30)19(34)32-15(6-9-25-32)14-4-2-1-3-5-14/h1-5,7-9,15H,6,10-13H2/t15-/m0/s1
InChIKeyBKTQDUKPRWJYLP-HNNXBMFYSA-N
XLogP2.15
TPSA108.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.44
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 166859533
1-[5-fluoro-2-[4-(3-phenyl-3,4-dihydropyrazole-2-carbonyl)piperazin-1-yl]pyrimidin-4-yl]pyrazole-4-carboxamide
CID 166859661
1-[2-[4-[(3S)-3-(3-cyano-5-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 166859303
[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-piperazin-1-ylmethanone
CID 168806655
azetidin-1-yl-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]methanone
CID 166860963
[4-(4-methyl-1,3-thiazol-2-yl)piperazin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 152623863
[1-[4-(methylamino)pyrimidin-2-yl]piperidin-4-yl]-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 134522247
5-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]-1H-pyrrole-3-carboxamide
CID 166859571
[1-[4-(morpholine-4-carbonyl)pyrimidin-2-yl]piperidin-4-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 134521292
[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[5-fluoro-4-[5-(trifluoromethyl)-2H-triazol-4-yl]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 166859807
CID 131869061
CID 131869061
[4-[5-fluoro-4-(5-iodo-2H-triazol-4-yl)pyrimidin-2-yl]piperazin-1-yl]-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 168862204

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-[4-[4-[5-(trifluoromethyl)tetrazol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-[4-[4-[5-(trifluoromethyl)tetrazol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methanone (CID 166859654) is [(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-[4-[4-[5-(trifluoromethyl)tetrazol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-[4-[4-[5-(trifluoromethyl)tetrazol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-[4-[4-[5-(trifluoromethyl)tetrazol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methanone is O=C(N1CCN(c2nccc(-n3nnnc3C(F)(F)F)n2)CC1)N1N=CC[C@H]1c1ccccc1.
What is the InChIKey of [(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-[4-[4-[5-(trifluoromethyl)tetrazol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is BKTQDUKPRWJYLP-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19F3N10O/c21-20(22,23)17-27-28-29-33(17)16-7-8-24-18(26-16)30-10-12-31(13-11-30)19(34)32-15(6-9-25-32)14-4-2-1-3-5-14/h1-5,7-9,15H,6,10-13H2/t15-/m0/s1.
What are the key properties of [(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-[4-[4-[5-(trifluoromethyl)tetrazol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methanone?
[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-[4-[4-[5-(trifluoromethyl)tetrazol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 472.44 g/mol, XLogP of 2.15, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-[4-[4-[5-(trifluoromethyl)tetrazol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 166859654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).