3-tert-butyl-1-cyclopropyl-1-[[1-(2-methoxyphenyl)-5-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]urea

C25H35N5O2 — CID 42806478

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

3-tert-butyl-1-cyclopropyl-1-[[1-(2-methoxyphenyl)-5-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]urea (PubChem CID 42806478) has the molecular formula C25H35N5O2 and a molecular weight of 437.59 g/mol. Its IUPAC name is 3-tert-butyl-1-cyclopropyl-1-[[1-(2-methoxyphenyl)-5-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]urea.

Molecular Properties

• Compound Name: 3-tert-butyl-1-cyclopropyl-1-[[1-(2-methoxyphenyl)-5-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]urea
• PubChem CID: 42806478
• Molecular Formula: C25H35N5O2
• Molecular Weight: 437.59 g/mol
• Exact Mass: 437.28
• IUPAC Name: 3-tert-butyl-1-cyclopropyl-1-[[1-(2-methoxyphenyl)-5-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]urea
• SMILES: C=CCN1CCc2c(c(CN(C(=O)NC(C)(C)C)C3CC3)nn2-c2ccccc2OC)C1
• InChI: InChI=1S/C25H35N5O2/c1-6-14-28-15-13-21-19(16-28)20(27-30(21)22-9-7-8-10-23(22)32-5)17-29(18-11-12-18)24(31)26-25(2,3)4/h6-10,18H,1,11-17H2,2-5H3,(H,26,31)
• InChIKey: FAMRDJNVVXUUSZ-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 62.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.59
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-tert-butyl-1-cyclopropyl-1-[[1-(2-methoxyphenyl)-5-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]urea (CID 42806478) is 3-tert-butyl-1-cyclopropyl-1-[[1-(2-methoxyphenyl)-5-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]urea.

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

The canonical SMILES for 3-tert-butyl-1-cyclopropyl-1-[[1-(2-methoxyphenyl)-5-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]urea is C=CCN1CCc2c(c(CN(C(=O)NC(C)(C)C)C3CC3)nn2-c2ccccc2OC)C1.

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

The InChIKey is FAMRDJNVVXUUSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N5O2/c1-6-14-28-15-13-21-19(16-28)20(27-30(21)22-9-7-8-10-23(22)32-5)17-29(18-11-12-18)24(31)26-25(2,3)4/h6-10,18H,1,11-17H2,2-5H3,(H,26,31).

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

3-tert-butyl-1-cyclopropyl-1-[[1-(2-methoxyphenyl)-5-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]urea has a molecular weight of 437.59 g/mol, XLogP of 3.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-cyclopropyl-1-[[1-(2-methoxyphenyl)-5-prop-2-enyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]methyl]urea is sourced from PubChem (CID 42806478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).