1-(3-chloro-5-propylphenyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea

C21H27ClN6O — CID 52911962

IUPAC1-(3-chloro-5-propylphenyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea
SMILESCCCc1cc(Cl)cc(NC(=O)NNc2cc(C(C)C)c3c(n2)c(C)nn3C)c1
InChIInChI=1S/C21H27ClN6O/c1-6-7-14-8-15(22)10-16(9-14)23-21(29)26-25-18-11-17(12(2)3)20-19(24-18)13(4)27-28(20)5/h8-12H,6-7H2,1-5H3,(H,24,25)(H2,23,26,29)
InChIKeyQXXKYYSRDJHVPG-UHFFFAOYSA-N
MW414.94 g/mol
LogP5.15
Rot. Bonds6

About 1-(3-chloro-5-propylphenyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea

1-(3-chloro-5-propylphenyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea (PubChem CID 52911962) has the molecular formula C21H27ClN6O and a molecular weight of 414.94 g/mol. Its IUPAC name is 1-(3-chloro-5-propylphenyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea.

Molecular Properties

Compound Name1-(3-chloro-5-propylphenyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea
PubChem CID52911962
Molecular FormulaC21H27ClN6O
Molecular Weight414.94 g/mol
Exact Mass414.19
IUPAC Name1-(3-chloro-5-propylphenyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea
SMILESCCCc1cc(Cl)cc(NC(=O)NNc2cc(C(C)C)c3c(n2)c(C)nn3C)c1
InChIInChI=1S/C21H27ClN6O/c1-6-7-14-8-15(22)10-16(9-14)23-21(29)26-25-18-11-17(12(2)3)20-19(24-18)13(4)27-28(20)5/h8-12H,6-7H2,1-5H3,(H,24,25)(H2,23,26,29)
InChIKeyQXXKYYSRDJHVPG-UHFFFAOYSA-N
XLogP5.15
TPSA83.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.94
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-(3-chloro-5-propylphenyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-5-propylphenyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea?
The IUPAC name of 1-(3-chloro-5-propylphenyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea (CID 52911962) is 1-(3-chloro-5-propylphenyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea.
What is the SMILES notation for 1-(3-chloro-5-propylphenyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea?
The canonical SMILES for 1-(3-chloro-5-propylphenyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea is CCCc1cc(Cl)cc(NC(=O)NNc2cc(C(C)C)c3c(n2)c(C)nn3C)c1.
What is the InChIKey of 1-(3-chloro-5-propylphenyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea?
The InChIKey is QXXKYYSRDJHVPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN6O/c1-6-7-14-8-15(22)10-16(9-14)23-21(29)26-25-18-11-17(12(2)3)20-19(24-18)13(4)27-28(20)5/h8-12H,6-7H2,1-5H3,(H,24,25)(H2,23,26,29).
What are the key properties of 1-(3-chloro-5-propylphenyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea?
1-(3-chloro-5-propylphenyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea has a molecular weight of 414.94 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-5-propylphenyl)-3-[(1,3-dimethyl-7-propan-2-ylpyrazolo[4,5-b]pyridin-5-yl)amino]urea is sourced from PubChem (CID 52911962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).