[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methanone

C21H21FN8O — CID 166859533

IUPAC[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C(N1CCN(c2nccc(-c3ccn[nH]3)n2)CC1)N1N=CC[C@H]1c1cccc(F)c1
InChIInChI=1S/C21H21FN8O/c22-16-3-1-2-15(14-16)19-6-9-25-30(19)21(31)29-12-10-28(11-13-29)20-23-7-4-17(26-20)18-5-8-24-27-18/h1-5,7-9,14,19H,6,10-13H2,(H,24,27)/t19-/m0/s1
InChIKeyLYZIXFXIGDLFPE-IBGZPJMESA-N
MW420.45 g/mol
LogP2.68
Rot. Bonds3

About [(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methanone

[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methanone (PubChem CID 166859533) has the molecular formula C21H21FN8O and a molecular weight of 420.45 g/mol. Its IUPAC name is [(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methanone
PubChem CID166859533
Molecular FormulaC21H21FN8O
Molecular Weight420.45 g/mol
Exact Mass420.18
IUPAC Name[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methanone
SMILESO=C(N1CCN(c2nccc(-c3ccn[nH]3)n2)CC1)N1N=CC[C@H]1c1cccc(F)c1
InChIInChI=1S/C21H21FN8O/c22-16-3-1-2-15(14-16)19-6-9-25-30(19)21(31)29-12-10-28(11-13-29)20-23-7-4-17(26-20)18-5-8-24-27-18/h1-5,7-9,14,19H,6,10-13H2,(H,24,27)/t19-/m0/s1
InChIKeyLYZIXFXIGDLFPE-IBGZPJMESA-N
XLogP2.68
TPSA93.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.45
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
[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
azetidin-1-yl-[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]pyrimidin-4-yl]methanone
CID 166860963
3-[(3S)-2-[hydroxy-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methyl]-3,4-dihydropyrazol-3-yl]benzonitrile
CID 166859841
[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-[4-[4-[5-(trifluoromethyl)tetrazol-1-yl]pyrimidin-2-yl]piperazin-1-yl]methanone
CID 166859654
[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone
CID 158113116
azetidin-1-yl-[2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]methanone
CID 166860427
[(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
azetidin-1-yl-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]methanone
CID 162385835
N-[2-[4-[3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]cyclopentanecarboxamide
CID 166747350
[2-[4-[(3S)-3-(3,5-difluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperazin-1-yl]-5-fluoropyrimidin-4-yl]-piperidin-1-ylmethanone
CID 166860965
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

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The IUPAC name of [(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methanone (CID 166859533) is [(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methanone.
What is the SMILES notation for [(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The canonical SMILES for [(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methanone is O=C(N1CCN(c2nccc(-c3ccn[nH]3)n2)CC1)N1N=CC[C@H]1c1cccc(F)c1.
What is the InChIKey of [(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methanone?
The InChIKey is LYZIXFXIGDLFPE-IBGZPJMESA-N. The full InChI is InChI=1S/C21H21FN8O/c22-16-3-1-2-15(14-16)19-6-9-25-30(19)21(31)29-12-10-28(11-13-29)20-23-7-4-17(26-20)18-5-8-24-27-18/h1-5,7-9,14,19H,6,10-13H2,(H,24,27)/t19-/m0/s1.
What are the key properties of [(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methanone?
[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methanone has a molecular weight of 420.45 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 166859533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).