1-[(4-methylphenyl)methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea

C18H21N5O — CID 47040136

IUPAC1-[(4-methylphenyl)methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
SMILESCc1ccc(CNC(=O)Nc2cnc3c(cnn3C(C)C)c2)cc1
InChIInChI=1S/C18H21N5O/c1-12(2)23-17-15(10-21-23)8-16(11-19-17)22-18(24)20-9-14-6-4-13(3)5-7-14/h4-8,10-12H,9H2,1-3H3,(H2,20,22,24)
InChIKeyPENJOMHVSLYCFR-UHFFFAOYSA-N
MW323.40 g/mol
LogP3.64
Rot. Bonds4

About 1-[(4-methylphenyl)methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea

1-[(4-methylphenyl)methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea (PubChem CID 47040136) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 1-[(4-methylphenyl)methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea.

Molecular Properties

Compound Name1-[(4-methylphenyl)methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
PubChem CID47040136
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name1-[(4-methylphenyl)methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
SMILESCc1ccc(CNC(=O)Nc2cnc3c(cnn3C(C)C)c2)cc1
InChIInChI=1S/C18H21N5O/c1-12(2)23-17-15(10-21-23)8-16(11-19-17)22-18(24)20-9-14-6-4-13(3)5-7-14/h4-8,10-12H,9H2,1-3H3,(H2,20,22,24)
InChIKeyPENJOMHVSLYCFR-UHFFFAOYSA-N
XLogP3.64
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[4-(dimethylamino)phenyl]methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
CID 47040119
2-[(4-fluorophenyl)methylcarbamoylamino]-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)acetamide
CID 41466802
N-[3-[[(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)carbamoylamino]methyl]phenyl]acetamide
CID 55741507
1-[2-(4-fluorophenyl)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
CID 47040134
1-(3-methylbutyl)-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
CID 51116464
1-[2-(benzylsulfonylamino)ethyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
CID 47040109
1-amino-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)cyclopropane-1-carboxamide
CID 65464709
1-[(2S)-2-methyl-3-pyrrolidin-1-ylpropyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea
CID 95575142
N-[(4-fluorophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-b]pyridin-5-amine
CID 28683271
N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)prop-2-enamide
CID 43616552
5-chloro-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)furan-2-carboxamide
CID 30156254
(1S)-2,2-dichloro-1-methyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)cyclopropane-1-carboxamide
CID 97236813

Frequently Asked Questions

What is the IUPAC name of 1-[(4-methylphenyl)methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea?
The IUPAC name of 1-[(4-methylphenyl)methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea (CID 47040136) is 1-[(4-methylphenyl)methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea.
What is the SMILES notation for 1-[(4-methylphenyl)methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea?
The canonical SMILES for 1-[(4-methylphenyl)methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea is Cc1ccc(CNC(=O)Nc2cnc3c(cnn3C(C)C)c2)cc1.
What is the InChIKey of 1-[(4-methylphenyl)methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea?
The InChIKey is PENJOMHVSLYCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O/c1-12(2)23-17-15(10-21-23)8-16(11-19-17)22-18(24)20-9-14-6-4-13(3)5-7-14/h4-8,10-12H,9H2,1-3H3,(H2,20,22,24).
What are the key properties of 1-[(4-methylphenyl)methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea?
1-[(4-methylphenyl)methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea has a molecular weight of 323.40 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methylphenyl)methyl]-3-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)urea is sourced from PubChem (CID 47040136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).