[4-(4-chlorophenyl)piperazin-1-yl]-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

C25H22ClF2N5O2 — CID 2038437

IUPAC[4-(4-chlorophenyl)piperazin-1-yl]-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(c5ccc(Cl)cc5)CC4)c3n2)cc1
InChIInChI=1S/C25H22ClF2N5O2/c1-35-19-8-2-16(3-9-19)21-14-22(23(27)28)33-24(30-21)20(15-29-33)25(34)32-12-10-31(11-13-32)18-6-4-17(26)5-7-18/h2-9,14-15,23H,10-13H2,1H3
InChIKeyLLHWIRXTBXXNRU-UHFFFAOYSA-N
MW497.93 g/mol
LogP4.96
Rot. Bonds5

About [4-(4-chlorophenyl)piperazin-1-yl]-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone

[4-(4-chlorophenyl)piperazin-1-yl]-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 2038437) has the molecular formula C25H22ClF2N5O2 and a molecular weight of 497.93 g/mol. Its IUPAC name is [4-(4-chlorophenyl)piperazin-1-yl]-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name[4-(4-chlorophenyl)piperazin-1-yl]-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID2038437
Molecular FormulaC25H22ClF2N5O2
Molecular Weight497.93 g/mol
Exact Mass497.14
IUPAC Name[4-(4-chlorophenyl)piperazin-1-yl]-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCOc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(c5ccc(Cl)cc5)CC4)c3n2)cc1
InChIInChI=1S/C25H22ClF2N5O2/c1-35-19-8-2-16(3-9-19)21-14-22(23(27)28)33-24(30-21)20(15-29-33)25(34)32-12-10-31(11-13-32)18-6-4-17(26)5-7-18/h2-9,14-15,23H,10-13H2,1H3
InChIKeyLLHWIRXTBXXNRU-UHFFFAOYSA-N
XLogP4.96
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.93
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chlorophenyl)piperazin-1-yl]-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of [4-(4-chlorophenyl)piperazin-1-yl]-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 2038437) is [4-(4-chlorophenyl)piperazin-1-yl]-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for [4-(4-chlorophenyl)piperazin-1-yl]-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for [4-(4-chlorophenyl)piperazin-1-yl]-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is COc1ccc(-c2cc(C(F)F)n3ncc(C(=O)N4CCN(c5ccc(Cl)cc5)CC4)c3n2)cc1.
What is the InChIKey of [4-(4-chlorophenyl)piperazin-1-yl]-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is LLHWIRXTBXXNRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClF2N5O2/c1-35-19-8-2-16(3-9-19)21-14-22(23(27)28)33-24(30-21)20(15-29-33)25(34)32-12-10-31(11-13-32)18-6-4-17(26)5-7-18/h2-9,14-15,23H,10-13H2,1H3.
What are the key properties of [4-(4-chlorophenyl)piperazin-1-yl]-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone?
[4-(4-chlorophenyl)piperazin-1-yl]-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 497.93 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chlorophenyl)piperazin-1-yl]-[7-(difluoromethyl)-5-(4-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 2038437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).