3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide

C31H37N5O — CID 20863735

IUPAC3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide
SMILESCc1ccc(-n2nc(C)c3c(C)c(CCC(=O)Nc4ccc(CN5CCCC5)cc4)c(C)nc32)cc1C
InChIInChI=1S/C31H37N5O/c1-20-8-13-27(18-21(20)2)36-31-30(24(5)34-36)22(3)28(23(4)32-31)14-15-29(37)33-26-11-9-25(10-12-26)19-35-16-6-7-17-35/h8-13,18H,6-7,14-17,19H2,1-5H3,(H,33,37)
InChIKeyJYNXMUQEKLRPAQ-UHFFFAOYSA-N
MW495.67 g/mol
LogP6.13
Rot. Bonds7

About 3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide

3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide (PubChem CID 20863735) has the molecular formula C31H37N5O and a molecular weight of 495.67 g/mol. Its IUPAC name is 3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide.

Molecular Properties

Compound Name3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide
PubChem CID20863735
Molecular FormulaC31H37N5O
Molecular Weight495.67 g/mol
Exact Mass495.30
IUPAC Name3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide
SMILESCc1ccc(-n2nc(C)c3c(C)c(CCC(=O)Nc4ccc(CN5CCCC5)cc4)c(C)nc32)cc1C
InChIInChI=1S/C31H37N5O/c1-20-8-13-27(18-21(20)2)36-31-30(24(5)34-36)22(3)28(23(4)32-31)14-15-29(37)33-26-11-9-25(10-12-26)19-35-16-6-7-17-35/h8-13,18H,6-7,14-17,19H2,1-5H3,(H,33,37)
InChIKeyJYNXMUQEKLRPAQ-UHFFFAOYSA-N
XLogP6.13
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.67
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]-N-[4-(morpholin-4-ylmethyl)phenyl]propanamide
CID 20863731
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-(4-ethoxyphenyl)propanamide
CID 23603941
3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 23603939
N-(3-fluoro-4-methylphenyl)-3-[3,4,6-trimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-5-yl]propanamide
CID 23603523
N-(4-chlorophenyl)-3-(3,4,6-trimethyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)propanamide
CID 23602910
3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]-N-(oxolan-2-ylmethyl)propanamide
CID 23603953
N-(3-chloro-4-methoxyphenyl)-3-(3,4,6-trimethyl-1-phenylpyrazolo[5,4-b]pyridin-5-yl)propanamide
CID 23602953
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
N-(4-methylphenyl)-3-(1,3,4,6-tetramethylpyrazolo[5,4-b]pyridin-5-yl)propanamide
CID 23604260
3-[3-(4-fluorophenyl)-2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide
CID 20863039
N-(4-chloro-2-methoxy-5-methylphenyl)-3-[3,4,6-trimethyl-1-(4-methylphenyl)pyrazolo[5,4-b]pyridin-5-yl]propanamide
CID 20863666

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide?
The IUPAC name of 3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide (CID 20863735) is 3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide.
What is the SMILES notation for 3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide?
The canonical SMILES for 3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide is Cc1ccc(-n2nc(C)c3c(C)c(CCC(=O)Nc4ccc(CN5CCCC5)cc4)c(C)nc32)cc1C.
What is the InChIKey of 3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide?
The InChIKey is JYNXMUQEKLRPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O/c1-20-8-13-27(18-21(20)2)36-31-30(24(5)34-36)22(3)28(23(4)32-31)14-15-29(37)33-26-11-9-25(10-12-26)19-35-16-6-7-17-35/h8-13,18H,6-7,14-17,19H2,1-5H3,(H,33,37).
What are the key properties of 3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide?
3-[1-(3,4-dimethylphenyl)-3,4,6-trimethylpyrazolo[5,4-b]pyridin-5-yl]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide has a molecular weight of 495.67 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 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]-N-[4-(pyrrolidin-1-ylmethyl)phenyl]propanamide is sourced from PubChem (CID 20863735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).