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

C32H39N5O — CID 20863716

IUPAC3-[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
SMILESCc1cccc(N2CCN(C(=O)CCc3c(C)nc4c(c(C)nn4-c4ccc(C)c(C)c4)c3C)CC2C)c1
InChIInChI=1S/C32H39N5O/c1-20-9-8-10-27(17-20)36-16-15-35(19-23(36)4)30(38)14-13-29-24(5)31-26(7)34-37(32(31)33-25(29)6)28-12-11-21(2)22(3)18-28/h8-12,17-18,23H,13-16,19H2,1-7H3
InChIKeyKMRBWIKGBFSNEV-UHFFFAOYSA-N
MW509.70 g/mol
LogP5.94
Rot. Bonds5

About 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

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 (PubChem CID 20863716) has the molecular formula C32H39N5O and a molecular weight of 509.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID20863716
Molecular FormulaC32H39N5O
Molecular Weight509.70 g/mol
Exact Mass509.32
IUPAC Name3-[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
SMILESCc1cccc(N2CCN(C(=O)CCc3c(C)nc4c(c(C)nn4-c4ccc(C)c(C)c4)c3C)CC2C)c1
InChIInChI=1S/C32H39N5O/c1-20-9-8-10-27(17-20)36-16-15-35(19-23(36)4)30(38)14-13-29-24(5)31-26(7)34-37(32(31)33-25(29)6)28-12-11-21(2)22(3)18-28/h8-12,17-18,23H,13-16,19H2,1-7H3
InChIKeyKMRBWIKGBFSNEV-UHFFFAOYSA-N
XLogP5.94
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.70
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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-(3-chlorophenyl)piperazin-1-yl]-3-(3,4,6-trimethyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)propan-1-one
CID 20863650
1-piperidin-1-yl-3-(3,4,6-trimethyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)propan-1-one
CID 23602926
3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 23603939
3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]-N-(4-methylphenyl)propanamide
CID 23603974
3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 23603953
5-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]-5-oxopentanoic acid
CID 134069407
ethyl 1-[3-[3,4,6-trimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-5-yl]propanoyl]piperidine-4-carboxylate
CID 23603484
3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 20863735
3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]-N-(4-ethoxyphenyl)propanamide
CID 23603941
3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]-N-[4-(morpholin-4-ylmethyl)phenyl]propanamide
CID 20863731

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccc(N2CCN(C(=O)CCc3c(C)nc4c(c(C)nn4-c4ccc(C)c(C)c4)c3C)CC2C)c1.
What is the InChIKey of 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?
The InChIKey is KMRBWIKGBFSNEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N5O/c1-20-9-8-10-27(17-20)36-16-15-35(19-23(36)4)30(38)14-13-29-24(5)31-26(7)34-37(32(31)33-25(29)6)28-12-11-21(2)22(3)18-28/h8-12,17-18,23H,13-16,19H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 509.70 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20863716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).