1,1-dimethyl-3-[4-methyl-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]urea

C17H21N5O2 — CID 86778099

About 1,1-dimethyl-3-[4-methyl-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]urea

1,1-dimethyl-3-[4-methyl-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]urea (PubChem CID 86778099) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 1,1-dimethyl-3-[4-methyl-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]urea.

Molecular Properties

• Compound Name: 1,1-dimethyl-3-[4-methyl-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]urea
• PubChem CID: 86778099
• Molecular Formula: C17H21N5O2
• Molecular Weight: 327.39 g/mol
• Exact Mass: 327.17
• IUPAC Name: 1,1-dimethyl-3-[4-methyl-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]urea
• SMILES: Cc1ccc(NC(=O)N(C)C)c(C(=O)N2CCc3[nH]ncc3C2)c1
• InChI: InChI=1S/C17H21N5O2/c1-11-4-5-15(19-17(24)21(2)3)13(8-11)16(23)22-7-6-14-12(10-22)9-18-20-14/h4-5,8-9H,6-7,10H2,1-3H3,(H,18,20)(H,19,24)
• InChIKey: XJFCCPREYOSPEJ-UHFFFAOYSA-N
• XLogP: 2.01
• TPSA: 81.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	327.39
LogP ≤ 5	2.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-[4-methyl-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]urea?

The IUPAC name of 1,1-dimethyl-3-[4-methyl-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]urea (CID 86778099) is 1,1-dimethyl-3-[4-methyl-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]urea.

What is the SMILES notation for 1,1-dimethyl-3-[4-methyl-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]urea?

The canonical SMILES for 1,1-dimethyl-3-[4-methyl-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]urea is Cc1ccc(NC(=O)N(C)C)c(C(=O)N2CCc3[nH]ncc3C2)c1.

What is the InChIKey of 1,1-dimethyl-3-[4-methyl-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]urea?

The InChIKey is XJFCCPREYOSPEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-11-4-5-15(19-17(24)21(2)3)13(8-11)16(23)22-7-6-14-12(10-22)9-18-20-14/h4-5,8-9H,6-7,10H2,1-3H3,(H,18,20)(H,19,24).

What are the key properties of 1,1-dimethyl-3-[4-methyl-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]urea?

1,1-dimethyl-3-[4-methyl-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]urea has a molecular weight of 327.39 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1,1-dimethyl-3-[4-methyl-2-(1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine-5-carbonyl)phenyl]urea is sourced from PubChem (CID 86778099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).