[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-ethylpiperazin-1-yl)methanone

C21H23F2N5O — CID 644567

IUPAC[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)CC1
InChIInChI=1S/C21H23F2N5O/c1-3-26-8-10-27(11-9-26)21(29)16-13-24-28-18(19(22)23)12-17(25-20(16)28)15-6-4-14(2)5-7-15/h4-7,12-13,19H,3,8-11H2,1-2H3
InChIKeyABRBJPZAPLWUTA-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.42
Rot. Bonds4

About [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-ethylpiperazin-1-yl)methanone

[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 644567) has the molecular formula C21H23F2N5O and a molecular weight of 399.45 g/mol. Its IUPAC name is [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID644567
Molecular FormulaC21H23F2N5O
Molecular Weight399.45 g/mol
Exact Mass399.19
IUPAC Name[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)CC1
InChIInChI=1S/C21H23F2N5O/c1-3-26-8-10-27(11-9-26)21(29)16-13-24-28-18(19(22)23)12-17(25-20(16)28)15-6-4-14(2)5-7-15/h4-7,12-13,19H,3,8-11H2,1-2H3
InChIKeyABRBJPZAPLWUTA-UHFFFAOYSA-N
XLogP3.42
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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(11R,15S)-5-anilino-8-methyl-4-[(4-pyridin-2-ylphenyl)methyl]-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 11988837
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(11R,15S)-5-anilino-4-[[4-(3-fluoro-2-pyridinyl)phenyl]methyl]-8-methyl-1,3,4,8,10-pentazatetracyclo[7.6.0.02,6.011,15]pentadeca-2,5,9-trien-7-one
CID 42640117

Frequently Asked Questions

What is the IUPAC name of [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-ethylpiperazin-1-yl)methanone (CID 644567) is [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2cnn3c(C(F)F)cc(-c4ccc(C)cc4)nc23)CC1.
What is the InChIKey of [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is ABRBJPZAPLWUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N5O/c1-3-26-8-10-27(11-9-26)21(29)16-13-24-28-18(19(22)23)12-17(25-20(16)28)15-6-4-14(2)5-7-15/h4-7,12-13,19H,3,8-11H2,1-2H3.
What are the key properties of [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-ethylpiperazin-1-yl)methanone?
[7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 399.45 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(difluoromethyl)-5-(4-methylphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 644567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).