[4-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone

C23H22F3N5O3 — CID 51390088

IUPAC[4-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
SMILESO=C(c1cnn2c(C(F)F)cc(-c3ccc(F)cc3)nc12)N1CCN(C(=O)[C@@H]2CCCO2)CC1
InChIInChI=1S/C23H22F3N5O3/c24-15-5-3-14(4-6-15)17-12-18(20(25)26)31-21(28-17)16(13-27-31)22(32)29-7-9-30(10-8-29)23(33)19-2-1-11-34-19/h3-6,12-13,19-20H,1-2,7-11H2/t19-/m0/s1
InChIKeyQNHVGZAJSLKKCH-IBGZPJMESA-N
MW473.46 g/mol
LogP2.94
Rot. Bonds4

About [4-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone

[4-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone (PubChem CID 51390088) has the molecular formula C23H22F3N5O3 and a molecular weight of 473.46 g/mol. Its IUPAC name is [4-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone.

Molecular Properties

Compound Name[4-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
PubChem CID51390088
Molecular FormulaC23H22F3N5O3
Molecular Weight473.46 g/mol
Exact Mass473.17
IUPAC Name[4-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
SMILESO=C(c1cnn2c(C(F)F)cc(-c3ccc(F)cc3)nc12)N1CCN(C(=O)[C@@H]2CCCO2)CC1
InChIInChI=1S/C23H22F3N5O3/c24-15-5-3-14(4-6-15)17-12-18(20(25)26)31-21(28-17)16(13-27-31)22(32)29-7-9-30(10-8-29)23(33)19-2-1-11-34-19/h3-6,12-13,19-20H,1-2,7-11H2/t19-/m0/s1
InChIKeyQNHVGZAJSLKKCH-IBGZPJMESA-N
XLogP2.94
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.46
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

azepan-1-yl-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 4772783
[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 51389973
N-cyclopentyl-7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19459835
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 19575669
[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-(3-methylpiperidin-1-yl)methanone
CID 3158188
[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[(3S)-3-methylpiperidin-1-yl]methanone
CID 1094047
[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19441631
[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 1094009
[5-cyclopropyl-7-(difluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]-pyrrolidin-1-ylmethanone
CID 1256831
[(8aR)-1,3,4,5,6,7,8,8a-octahydropyrrolo[1,2-a]pyrazin-5-ium-2-yl]-[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 2056463
7-(difluoromethyl)-5-(4-fluorophenyl)-N-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19459915
7-(difluoromethyl)-N-ethyl-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19460100

Frequently Asked Questions

What is the IUPAC name of [4-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The IUPAC name of [4-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone (CID 51390088) is [4-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone.
What is the SMILES notation for [4-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The canonical SMILES for [4-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone is O=C(c1cnn2c(C(F)F)cc(-c3ccc(F)cc3)nc12)N1CCN(C(=O)[C@@H]2CCCO2)CC1.
What is the InChIKey of [4-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?
The InChIKey is QNHVGZAJSLKKCH-IBGZPJMESA-N. The full InChI is InChI=1S/C23H22F3N5O3/c24-15-5-3-14(4-6-15)17-12-18(20(25)26)31-21(28-17)16(13-27-31)22(32)29-7-9-30(10-8-29)23(33)19-2-1-11-34-19/h3-6,12-13,19-20H,1-2,7-11H2/t19-/m0/s1.
What are the key properties of [4-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone?
[4-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone has a molecular weight of 473.46 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone is sourced from PubChem (CID 51390088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).