[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone

C19H20F2N6O — CID 158113116

IUPAC[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(c2ncc(F)cn2)CCN1C(=O)N1N=CCC1c1cccc(F)c1
InChIInChI=1S/C19H20F2N6O/c1-13-12-25(18-22-10-16(21)11-23-18)7-8-26(13)19(28)27-17(5-6-24-27)14-3-2-4-15(20)9-14/h2-4,6,9-11,13,17H,5,7-8,12H2,1H3/t13-,17?/m0/s1
InChIKeyFQRGICNKXFHGAH-CWQZNGJJSA-N
MW386.41 g/mol
LogP2.82
Rot. Bonds2

About [3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone

[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone (PubChem CID 158113116) has the molecular formula C19H20F2N6O and a molecular weight of 386.41 g/mol. Its IUPAC name is [3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone
PubChem CID158113116
Molecular FormulaC19H20F2N6O
Molecular Weight386.41 g/mol
Exact Mass386.17
IUPAC Name[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone
SMILESC[C@H]1CN(c2ncc(F)cn2)CCN1C(=O)N1N=CCC1c1cccc(F)c1
InChIInChI=1S/C19H20F2N6O/c1-13-12-25(18-22-10-16(21)11-23-18)7-8-26(13)19(28)27-17(5-6-24-27)14-3-2-4-15(20)9-14/h2-4,6,9-11,13,17H,5,7-8,12H2,1H3/t13-,17?/m0/s1
InChIKeyFQRGICNKXFHGAH-CWQZNGJJSA-N
XLogP2.82
TPSA64.93 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R)-3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone
CID 156785737
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone
CID 159933537
[3-(3,5-difluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone
CID 166747232
[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
3-chloro-1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 134600413
1-[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2,2-dimethylpropan-1-one;2,2,2-trifluoroacetic acid
CID 134497544
[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[4-[4-(1H-pyrazol-5-yl)pyrimidin-2-yl]piperazin-1-yl]methanone
CID 166859533
6-[(3R,4S)-3-fluoro-4-[(3S)-3-(3-fluorophenyl)-3,4-dihydropyrazole-2-carbonyl]piperidin-1-yl]pyrimidine-4-carboxamide
CID 152504394
(1,1-dioxothian-4-yl)-[2-(3-fluorophenyl)-4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]methanol
CID 123523274
[3-(5-fluoropyrimidin-2-yl)oxypyrrolidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 166747364
[1-(5-methoxypyrimidin-2-yl)piperidin-4-yl]-[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]methanone
CID 134521808
[3-(2,5-difluorophenoxy)azetidin-1-yl]-(3-phenyl-3,4-dihydropyrazol-2-yl)methanone
CID 150722383

Frequently Asked Questions

What is the IUPAC name of [3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone?
The IUPAC name of [3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone (CID 158113116) is [3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone.
What is the SMILES notation for [3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone?
The canonical SMILES for [3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone is C[C@H]1CN(c2ncc(F)cn2)CCN1C(=O)N1N=CCC1c1cccc(F)c1.
What is the InChIKey of [3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone?
The InChIKey is FQRGICNKXFHGAH-CWQZNGJJSA-N. The full InChI is InChI=1S/C19H20F2N6O/c1-13-12-25(18-22-10-16(21)11-23-18)7-8-26(13)19(28)27-17(5-6-24-27)14-3-2-4-15(20)9-14/h2-4,6,9-11,13,17H,5,7-8,12H2,1H3/t13-,17?/m0/s1.
What are the key properties of [3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone?
[3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone has a molecular weight of 386.41 g/mol, XLogP of 2.82, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-fluorophenyl)-3,4-dihydropyrazol-2-yl]-[(2S)-4-(5-fluoropyrimidin-2-yl)-2-methylpiperazin-1-yl]methanone is sourced from PubChem (CID 158113116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).