1-(2-methoxyethyl)-1-[[1-(2-methoxyphenyl)-5-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-phenylurea

C27H33N5O3 — CID 42871788

About 1-(2-methoxyethyl)-1-[[1-(2-methoxyphenyl)-5-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-phenylurea

1-(2-methoxyethyl)-1-[[1-(2-methoxyphenyl)-5-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-phenylurea (PubChem CID 42871788) has the molecular formula C27H33N5O3 and a molecular weight of 475.59 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-1-[[1-(2-methoxyphenyl)-5-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-phenylurea.

Molecular Properties

• Compound Name: 1-(2-methoxyethyl)-1-[[1-(2-methoxyphenyl)-5-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-phenylurea
• PubChem CID: 42871788
• Molecular Formula: C27H33N5O3
• Molecular Weight: 475.59 g/mol
• Exact Mass: 475.26
• IUPAC Name: 1-(2-methoxyethyl)-1-[[1-(2-methoxyphenyl)-5-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-phenylurea
• SMILES: C=CCN1CCc2c(c(CN(CCOC)C(=O)Nc3ccccc3)nn2-c2ccccc2OC)C1
• InChI: InChI=1S/C27H33N5O3/c1-4-15-30-16-14-24-22(19-30)23(29-32(24)25-12-8-9-13-26(25)35-3)20-31(17-18-34-2)27(33)28-21-10-6-5-7-11-21/h4-13H,1,14-20H2,2-3H3,(H,28,33)
• InChIKey: OWXGHDXKTBQHNM-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 71.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.59
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-1-[[1-(2-methoxyphenyl)-5-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-phenylurea?

The IUPAC name of 1-(2-methoxyethyl)-1-[[1-(2-methoxyphenyl)-5-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-phenylurea (CID 42871788) is 1-(2-methoxyethyl)-1-[[1-(2-methoxyphenyl)-5-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-phenylurea.

What is the SMILES notation for 1-(2-methoxyethyl)-1-[[1-(2-methoxyphenyl)-5-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-phenylurea?

The canonical SMILES for 1-(2-methoxyethyl)-1-[[1-(2-methoxyphenyl)-5-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-phenylurea is C=CCN1CCc2c(c(CN(CCOC)C(=O)Nc3ccccc3)nn2-c2ccccc2OC)C1.

What is the InChIKey of 1-(2-methoxyethyl)-1-[[1-(2-methoxyphenyl)-5-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-phenylurea?

The InChIKey is OWXGHDXKTBQHNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N5O3/c1-4-15-30-16-14-24-22(19-30)23(29-32(24)25-12-8-9-13-26(25)35-3)20-31(17-18-34-2)27(33)28-21-10-6-5-7-11-21/h4-13H,1,14-20H2,2-3H3,(H,28,33).

What are the key properties of 1-(2-methoxyethyl)-1-[[1-(2-methoxyphenyl)-5-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-phenylurea?

1-(2-methoxyethyl)-1-[[1-(2-methoxyphenyl)-5-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-phenylurea has a molecular weight of 475.59 g/mol, XLogP of 4.11, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-methoxyethyl)-1-[[1-(2-methoxyphenyl)-5-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]-3-phenylurea is sourced from PubChem (CID 42871788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).