[4-[5-(5-fluoro-2-methylphenyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea

C31H34FN5O2 — CID 139296479

About [4-[5-(5-fluoro-2-methylphenyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea

[4-[5-(5-fluoro-2-methylphenyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (PubChem CID 139296479) has the molecular formula C31H34FN5O2 and a molecular weight of 527.64 g/mol. Its IUPAC name is [4-[5-(5-fluoro-2-methylphenyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.

Molecular Properties

• Compound Name: [4-[5-(5-fluoro-2-methylphenyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
• PubChem CID: 139296479
• Molecular Formula: C31H34FN5O2
• Molecular Weight: 527.64 g/mol
• Exact Mass: 527.27
• IUPAC Name: [4-[5-(5-fluoro-2-methylphenyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea
• SMILES: Cc1ccc(F)cc1N1CCc2nn(-c3c(C)cccc3OCC(C)C)c(-c3ccc(NC(N)=O)cc3)c2C1
• InChI: InChI=1S/C31H34FN5O2/c1-19(2)18-39-28-7-5-6-21(4)29(28)37-30(22-9-12-24(13-10-22)34-31(33)38)25-17-36(15-14-26(25)35-37)27-16-23(32)11-8-20(27)3/h5-13,16,19H,14-15,17-18H2,1-4H3,(H3,33,34,38)
• InChIKey: NJTGHZGEDZOIIO-UHFFFAOYSA-N
• XLogP: 6.38
• TPSA: 85.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.64
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [4-[5-(5-fluoro-2-methylphenyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?

The IUPAC name of [4-[5-(5-fluoro-2-methylphenyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea (CID 139296479) is [4-[5-(5-fluoro-2-methylphenyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea.

What is the SMILES notation for [4-[5-(5-fluoro-2-methylphenyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?

The canonical SMILES for [4-[5-(5-fluoro-2-methylphenyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is Cc1ccc(F)cc1N1CCc2nn(-c3c(C)cccc3OCC(C)C)c(-c3ccc(NC(N)=O)cc3)c2C1.

What is the InChIKey of [4-[5-(5-fluoro-2-methylphenyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?

The InChIKey is NJTGHZGEDZOIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN5O2/c1-19(2)18-39-28-7-5-6-21(4)29(28)37-30(22-9-12-24(13-10-22)34-31(33)38)25-17-36(15-14-26(25)35-37)27-16-23(32)11-8-20(27)3/h5-13,16,19H,14-15,17-18H2,1-4H3,(H3,33,34,38).

What are the key properties of [4-[5-(5-fluoro-2-methylphenyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea?

[4-[5-(5-fluoro-2-methylphenyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea has a molecular weight of 527.64 g/mol, XLogP of 6.38, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[5-(5-fluoro-2-methylphenyl)-2-[2-methyl-6-(2-methylpropoxy)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]phenyl]urea is sourced from PubChem (CID 139296479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).