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

C20H20ClF2N5O — CID 19441391

IUPAC[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCc1cc(C(F)F)n2ncc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)c2n1
InChIInChI=1S/C20H20ClF2N5O/c1-13-10-17(18(22)23)28-19(25-13)16(11-24-28)20(29)27-8-6-26(7-9-27)12-14-2-4-15(21)5-3-14/h2-5,10-11,18H,6-9,12H2,1H3
InChIKeyAJURMPOFKGIPQZ-UHFFFAOYSA-N
MW419.86 g/mol
LogP3.59
Rot. Bonds4

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

[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]methanone (PubChem CID 19441391) has the molecular formula C20H20ClF2N5O and a molecular weight of 419.86 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]methanone.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]methanone
PubChem CID19441391
Molecular FormulaC20H20ClF2N5O
Molecular Weight419.86 g/mol
Exact Mass419.13
IUPAC Name[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]methanone
SMILESCc1cc(C(F)F)n2ncc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)c2n1
InChIInChI=1S/C20H20ClF2N5O/c1-13-10-17(18(22)23)28-19(25-13)16(11-24-28)20(29)27-8-6-26(7-9-27)12-14-2-4-15(21)5-3-14/h2-5,10-11,18H,6-9,12H2,1H3
InChIKeyAJURMPOFKGIPQZ-UHFFFAOYSA-N
XLogP3.59
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.86
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19441397
[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]-(4-phenylpiperazin-1-yl)methanone
CID 2056148
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416383
4-[[4-(5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carbonyl)piperazin-1-yl]methyl]benzonitrile
CID 34977953
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[7-(difluoromethyl)-5-(2-methoxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 19297007
(5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)-[4-[(1-methylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19441921
[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-[7-(difluoromethyl)-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methanone
CID 19575669
N-[1-[(3,4-dichlorophenyl)methyl]pyrazol-4-yl]-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19447160
[7-(difluoromethyl)-5-phenylpyrazolo[1,5-a]pyrimidin-3-yl]-[4-[(2,3-difluorophenyl)methyl]piperazin-1-yl]methanone
CID 4866610
N-(5-chloro-2-hydroxyphenyl)-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416210
7-(difluoromethyl)-N,5-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19447131
N-(3-chloro-2-methylphenyl)-7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 19416189

Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The IUPAC name of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]methanone (CID 19441391) is [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]methanone.
What is the SMILES notation for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The canonical SMILES for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]methanone is Cc1cc(C(F)F)n2ncc(C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)c2n1.
What is the InChIKey of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]methanone?
The InChIKey is AJURMPOFKGIPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2N5O/c1-13-10-17(18(22)23)28-19(25-13)16(11-24-28)20(29)27-8-6-26(7-9-27)12-14-2-4-15(21)5-3-14/h2-5,10-11,18H,6-9,12H2,1H3.
What are the key properties of [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]methanone?
[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]methanone has a molecular weight of 419.86 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)methyl]piperazin-1-yl]-[7-(difluoromethyl)-5-methylpyrazolo[1,5-a]pyrimidin-3-yl]methanone is sourced from PubChem (CID 19441391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).