1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,6-trimethyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)propan-1-one

C28H30ClN5O — CID 20863650

IUPAC1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,6-trimethyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)propan-1-one
SMILESCc1nc2c(c(C)nn2-c2ccccc2)c(C)c1CCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C28H30ClN5O/c1-19-25(20(2)30-28-27(19)21(3)31-34(28)23-9-5-4-6-10-23)12-13-26(35)33-16-14-32(15-17-33)24-11-7-8-22(29)18-24/h4-11,18H,12-17H2,1-3H3
InChIKeyBKJVWECBMVPRGP-UHFFFAOYSA-N
MW488.04 g/mol
LogP5.28
Rot. Bonds5

About 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,6-trimethyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)propan-1-one

1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,6-trimethyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)propan-1-one (PubChem CID 20863650) has the molecular formula C28H30ClN5O and a molecular weight of 488.04 g/mol. Its IUPAC name is 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,6-trimethyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)propan-1-one.

Molecular Properties

Compound Name1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,6-trimethyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)propan-1-one
PubChem CID20863650
Molecular FormulaC28H30ClN5O
Molecular Weight488.04 g/mol
Exact Mass487.21
IUPAC Name1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,6-trimethyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)propan-1-one
SMILESCc1nc2c(c(C)nn2-c2ccccc2)c(C)c1CCC(=O)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C28H30ClN5O/c1-19-25(20(2)30-28-27(19)21(3)31-34(28)23-9-5-4-6-10-23)12-13-26(35)33-16-14-32(15-17-33)24-11-7-8-22(29)18-24/h4-11,18H,12-17H2,1-3H3
InChIKeyBKJVWECBMVPRGP-UHFFFAOYSA-N
XLogP5.28
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.04
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-piperidin-1-yl-3-(3,4,6-trimethyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)propan-1-one
CID 23602926
1-[4-(3-methylphenyl)piperazin-1-yl]-3-(1,3,4,6-tetramethylpyrazolo[5,4-b]pyridin-5-yl)propan-1-one
CID 24615818
1-(4-ethylpiperazin-1-yl)-3-(6-methoxy-3,4-dimethyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)propan-1-one
CID 50796325
N-(4-chlorophenyl)-3-(3,4,6-trimethyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)propanamide
CID 23602910
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]propan-1-one
CID 23603944
3,4,7-trimethyl-1-(4-methylphenyl)-5-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]pyrazolo[5,4-b]pyridin-6-one
CID 20961446
3-(6-ethoxy-3,4-dimethyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 50796191
3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]-1-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 20863716
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(2-methyl-1,3-oxazol-4-yl)propan-1-one
CID 110679231
ethyl 1-[3-[3,4,6-trimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-5-yl]propanoyl]piperidine-4-carboxylate
CID 23603484
4-[4-(3-chlorophenyl)piperazin-1-yl]-4-oxobutanoic acid
CID 851796
N-(3-chloro-4-methoxyphenyl)-3-(3,4,6-trimethyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)propanamide
CID 23602953

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,6-trimethyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)propan-1-one?
The IUPAC name of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,6-trimethyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)propan-1-one (CID 20863650) is 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,6-trimethyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)propan-1-one.
What is the SMILES notation for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,6-trimethyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)propan-1-one?
The canonical SMILES for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,6-trimethyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)propan-1-one is Cc1nc2c(c(C)nn2-c2ccccc2)c(C)c1CCC(=O)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,6-trimethyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)propan-1-one?
The InChIKey is BKJVWECBMVPRGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O/c1-19-25(20(2)30-28-27(19)21(3)31-34(28)23-9-5-4-6-10-23)12-13-26(35)33-16-14-32(15-17-33)24-11-7-8-22(29)18-24/h4-11,18H,12-17H2,1-3H3.
What are the key properties of 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,6-trimethyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)propan-1-one?
1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,6-trimethyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)propan-1-one has a molecular weight of 488.04 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,6-trimethyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)propan-1-one is sourced from PubChem (CID 20863650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).