1-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)urea

C20H22BrN5O — CID 71888682

IUPAC1-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)urea
SMILESCc1nn(C)c2ncc(NC(=O)NCC3(c4cccc(Br)c4)CCC3)cc12
InChIInChI=1S/C20H22BrN5O/c1-13-17-10-16(11-22-18(17)26(2)25-13)24-19(27)23-12-20(7-4-8-20)14-5-3-6-15(21)9-14/h3,5-6,9-11H,4,7-8,12H2,1-2H3,(H2,23,24,27)
InChIKeyMXMGKXDAONWIEC-UHFFFAOYSA-N
MW428.33 g/mol
LogP4.28
Rot. Bonds4

About 1-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)urea

1-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)urea (PubChem CID 71888682) has the molecular formula C20H22BrN5O and a molecular weight of 428.33 g/mol. Its IUPAC name is 1-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)urea.

Molecular Properties

Compound Name1-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)urea
PubChem CID71888682
Molecular FormulaC20H22BrN5O
Molecular Weight428.33 g/mol
Exact Mass427.10
IUPAC Name1-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)urea
SMILESCc1nn(C)c2ncc(NC(=O)NCC3(c4cccc(Br)c4)CCC3)cc12
InChIInChI=1S/C20H22BrN5O/c1-13-17-10-16(11-22-18(17)26(2)25-13)24-19(27)23-12-20(7-4-8-20)14-5-3-6-15(21)9-14/h3,5-6,9-11H,4,7-8,12H2,1-2H3,(H2,23,24,27)
InChIKeyMXMGKXDAONWIEC-UHFFFAOYSA-N
XLogP4.28
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.33
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-(thiophen-2-ylmethyl)urea
CID 51082037
1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-(3-hydroxybutyl)urea
CID 111336846
1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-(furan-3-ylmethyl)urea
CID 56813426
1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(2-ethoxyphenyl)methyl]urea
CID 146124549
2-[1-(aminomethyl)cyclobutyl]-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)acetamide
CID 81171959
N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-methylcyclopentane-1-carboxamide
CID 134042789
5-[[1-(3-bromophenyl)cyclobutyl]methylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685220
1-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-3-[(2S)-2-pyrrolidin-1-yl-2-thiophen-2-ylethyl]urea
CID 52501381
3-[(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)carbamoylamino]-2,2-dimethylpropanamide
CID 86993902
1-acetyl-N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-4-phenylpiperidine-4-carboxamide
CID 134023672
N-[[1-(3-bromophenyl)cyclobutyl]methyl]-5-cyano-6-methylpyridine-2-carboxamide
CID 55973953
1-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952940

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)urea?
The IUPAC name of 1-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)urea (CID 71888682) is 1-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)urea.
What is the SMILES notation for 1-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)urea?
The canonical SMILES for 1-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)urea is Cc1nn(C)c2ncc(NC(=O)NCC3(c4cccc(Br)c4)CCC3)cc12.
What is the InChIKey of 1-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)urea?
The InChIKey is MXMGKXDAONWIEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O/c1-13-17-10-16(11-22-18(17)26(2)25-13)24-19(27)23-12-20(7-4-8-20)14-5-3-6-15(21)9-14/h3,5-6,9-11H,4,7-8,12H2,1-2H3,(H2,23,24,27).
What are the key properties of 1-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)urea?
1-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)urea has a molecular weight of 428.33 g/mol, XLogP of 4.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(3-bromophenyl)cyclobutyl]methyl]-3-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)urea is sourced from PubChem (CID 71888682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).