1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one

C24H30ClN5O — CID 46579509

IUPAC1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
SMILESCc1cc2nc(C)c(CCC(=O)N3CCN(C(C)c4ccccc4Cl)CC3)c(C)n2n1
InChIInChI=1S/C24H30ClN5O/c1-16-15-23-26-17(2)20(19(4)30(23)27-16)9-10-24(31)29-13-11-28(12-14-29)18(3)21-7-5-6-8-22(21)25/h5-8,15,18H,9-14H2,1-4H3
InChIKeyCJFBRAWRYCKVDX-UHFFFAOYSA-N
MW439.99 g/mol
LogP4.15
Rot. Bonds5

About 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one

1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one (PubChem CID 46579509) has the molecular formula C24H30ClN5O and a molecular weight of 439.99 g/mol. Its IUPAC name is 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
PubChem CID46579509
Molecular FormulaC24H30ClN5O
Molecular Weight439.99 g/mol
Exact Mass439.21
IUPAC Name1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
SMILESCc1cc2nc(C)c(CCC(=O)N3CCN(C(C)c4ccccc4Cl)CC3)c(C)n2n1
InChIInChI=1S/C24H30ClN5O/c1-16-15-23-26-17(2)20(19(4)30(23)27-16)9-10-24(31)29-13-11-28(12-14-29)18(3)21-7-5-6-8-22(21)25/h5-8,15,18H,9-14H2,1-4H3
InChIKeyCJFBRAWRYCKVDX-UHFFFAOYSA-N
XLogP4.15
TPSA53.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.99
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 55660584
2-methyl-2-phenyl-1-[4-[3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]piperazin-1-yl]propan-1-one
CID 38453977
3-(5,7-dimethyl-2-phenylpyrazolo[1,5-a]pyrimidin-6-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 6622461
1-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 46634625
1-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 38046949
1-(4,5-dimethyl-3,6-dihydro-2H-pyridin-1-yl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 154737866
1-[4-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 38508238
1-[4-(4-hydroxyphenyl)piperidin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 51327542
(6R)-4-methyl-6-(pyridin-2-ylmethyl)-1-[3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-1,4-diazepan-5-one
CID 92618976
4-methyl-6-(pyridin-2-ylmethyl)-1-[3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoyl]-1,4-diazepan-5-one
CID 110252038
1-[(4aR,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 9489833
1-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one
CID 55465695

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one?
The IUPAC name of 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one (CID 46579509) is 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one.
What is the SMILES notation for 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one?
The canonical SMILES for 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one is Cc1cc2nc(C)c(CCC(=O)N3CCN(C(C)c4ccccc4Cl)CC3)c(C)n2n1.
What is the InChIKey of 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one?
The InChIKey is CJFBRAWRYCKVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN5O/c1-16-15-23-26-17(2)20(19(4)30(23)27-16)9-10-24(31)29-13-11-28(12-14-29)18(3)21-7-5-6-8-22(21)25/h5-8,15,18H,9-14H2,1-4H3.
What are the key properties of 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one?
1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one has a molecular weight of 439.99 g/mol, XLogP of 4.15, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(2-chlorophenyl)ethyl]piperazin-1-yl]-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propan-1-one is sourced from PubChem (CID 46579509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).