1-[3-(2-chloroanilino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-methoxy-1-phenylethyl)urea

C22H21ClN6O2 — CID 123499484

About 1-[3-(2-chloroanilino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-methoxy-1-phenylethyl)urea

1-[3-(2-chloroanilino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-methoxy-1-phenylethyl)urea (PubChem CID 123499484) has the molecular formula C22H21ClN6O2 and a molecular weight of 436.90 g/mol. Its IUPAC name is 1-[3-(2-chloroanilino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-methoxy-1-phenylethyl)urea.

Molecular Properties

• Compound Name: 1-[3-(2-chloroanilino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-methoxy-1-phenylethyl)urea
• PubChem CID: 123499484
• Molecular Formula: C22H21ClN6O2
• Molecular Weight: 436.90 g/mol
• Exact Mass: 436.14
• IUPAC Name: 1-[3-(2-chloroanilino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-methoxy-1-phenylethyl)urea
• SMILES: COCC(NC(=O)Nc1cc2[nH]nc(Nc3ccccc3Cl)c2cn1)c1ccccc1
• InChI: InChI=1S/C22H21ClN6O2/c1-31-13-19(14-7-3-2-4-8-14)26-22(30)27-20-11-18-15(12-24-20)21(29-28-18)25-17-10-6-5-9-16(17)23/h2-12,19H,13H2,1H3,(H2,25,28,29)(H2,24,26,27,30)
• InChIKey: VOOZEPHUMOIOSH-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 103.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.90
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2-chloroanilino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-methoxy-1-phenylethyl)urea?

The IUPAC name of 1-[3-(2-chloroanilino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-methoxy-1-phenylethyl)urea (CID 123499484) is 1-[3-(2-chloroanilino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-methoxy-1-phenylethyl)urea.

What is the SMILES notation for 1-[3-(2-chloroanilino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-methoxy-1-phenylethyl)urea?

The canonical SMILES for 1-[3-(2-chloroanilino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-methoxy-1-phenylethyl)urea is COCC(NC(=O)Nc1cc2[nH]nc(Nc3ccccc3Cl)c2cn1)c1ccccc1.

What is the InChIKey of 1-[3-(2-chloroanilino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-methoxy-1-phenylethyl)urea?

The InChIKey is VOOZEPHUMOIOSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O2/c1-31-13-19(14-7-3-2-4-8-14)26-22(30)27-20-11-18-15(12-24-20)21(29-28-18)25-17-10-6-5-9-16(17)23/h2-12,19H,13H2,1H3,(H2,25,28,29)(H2,24,26,27,30).

What are the key properties of 1-[3-(2-chloroanilino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-methoxy-1-phenylethyl)urea?

1-[3-(2-chloroanilino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-methoxy-1-phenylethyl)urea has a molecular weight of 436.90 g/mol, XLogP of 4.86, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(2-chloroanilino)-1H-pyrazolo[4,3-c]pyridin-6-yl]-3-(2-methoxy-1-phenylethyl)urea is sourced from PubChem (CID 123499484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).