1-(3-chlorophenyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea

C16H17ClN6O — CID 2820402

IUPAC1-(3-chlorophenyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
SMILESCc1cc(NNC(=O)Nc2cccc(Cl)c2)nc2c1c(C)nn2C
InChIInChI=1S/C16H17ClN6O/c1-9-7-13(19-15-14(9)10(2)22-23(15)3)20-21-16(24)18-12-6-4-5-11(17)8-12/h4-8H,1-3H3,(H,19,20)(H2,18,21,24)
InChIKeySWTNQTGSOCFDMA-UHFFFAOYSA-N
MW344.81 g/mol
LogP3.39
Rot. Bonds3

About 1-(3-chlorophenyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea

1-(3-chlorophenyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea (PubChem CID 2820402) has the molecular formula C16H17ClN6O and a molecular weight of 344.81 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea.

Molecular Properties

Compound Name1-(3-chlorophenyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
PubChem CID2820402
Molecular FormulaC16H17ClN6O
Molecular Weight344.81 g/mol
Exact Mass344.12
IUPAC Name1-(3-chlorophenyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea
SMILESCc1cc(NNC(=O)Nc2cccc(Cl)c2)nc2c1c(C)nn2C
InChIInChI=1S/C16H17ClN6O/c1-9-7-13(19-15-14(9)10(2)22-23(15)3)20-21-16(24)18-12-6-4-5-11(17)8-12/h4-8H,1-3H3,(H,19,20)(H2,18,21,24)
InChIKeySWTNQTGSOCFDMA-UHFFFAOYSA-N
XLogP3.39
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 53.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?
The IUPAC name of 1-(3-chlorophenyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea (CID 2820402) is 1-(3-chlorophenyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea.
What is the SMILES notation for 1-(3-chlorophenyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?
The canonical SMILES for 1-(3-chlorophenyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea is Cc1cc(NNC(=O)Nc2cccc(Cl)c2)nc2c1c(C)nn2C.
What is the InChIKey of 1-(3-chlorophenyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?
The InChIKey is SWTNQTGSOCFDMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN6O/c1-9-7-13(19-15-14(9)10(2)22-23(15)3)20-21-16(24)18-12-6-4-5-11(17)8-12/h4-8H,1-3H3,(H,19,20)(H2,18,21,24).
What are the key properties of 1-(3-chlorophenyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea?
1-(3-chlorophenyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea has a molecular weight of 344.81 g/mol, XLogP of 3.39, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-3-[(1,3,4-trimethylpyrazolo[5,4-b]pyridin-6-yl)amino]urea is sourced from PubChem (CID 2820402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).