[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone

C24H20F2N6O — CID 90516795

IUPAC[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1cc(-c2ccc(F)cc2F)n[nH]1)N1CCN(c2cc(-c3ccccc3)ncn2)CC1
InChIInChI=1S/C24H20F2N6O/c25-17-6-7-18(19(26)12-17)21-13-22(30-29-21)24(33)32-10-8-31(9-11-32)23-14-20(27-15-28-23)16-4-2-1-3-5-16/h1-7,12-15H,8-11H2,(H,29,30)
InChIKeyPYKPJWNFMQMXPH-UHFFFAOYSA-N
MW446.46 g/mol
LogP3.77
Rot. Bonds4

About [3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone

[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone (PubChem CID 90516795) has the molecular formula C24H20F2N6O and a molecular weight of 446.46 g/mol. Its IUPAC name is [3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
PubChem CID90516795
Molecular FormulaC24H20F2N6O
Molecular Weight446.46 g/mol
Exact Mass446.17
IUPAC Name[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
SMILESO=C(c1cc(-c2ccc(F)cc2F)n[nH]1)N1CCN(c2cc(-c3ccccc3)ncn2)CC1
InChIInChI=1S/C24H20F2N6O/c25-17-6-7-18(19(26)12-17)21-13-22(30-29-21)24(33)32-10-8-31(9-11-32)23-14-20(27-15-28-23)16-4-2-1-3-5-16/h1-7,12-15H,8-11H2,(H,29,30)
InChIKeyPYKPJWNFMQMXPH-UHFFFAOYSA-N
XLogP3.77
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.46
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The IUPAC name of [3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone (CID 90516795) is [3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone.
What is the SMILES notation for [3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The canonical SMILES for [3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone is O=C(c1cc(-c2ccc(F)cc2F)n[nH]1)N1CCN(c2cc(-c3ccccc3)ncn2)CC1.
What is the InChIKey of [3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
The InChIKey is PYKPJWNFMQMXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2N6O/c25-17-6-7-18(19(26)12-17)21-13-22(30-29-21)24(33)32-10-8-31(9-11-32)23-14-20(27-15-28-23)16-4-2-1-3-5-16/h1-7,12-15H,8-11H2,(H,29,30).
What are the key properties of [3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone?
[3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone has a molecular weight of 446.46 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-difluorophenyl)-1H-pyrazol-5-yl]-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone is sourced from PubChem (CID 90516795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).