1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-(3-chloro-2-fluorophenyl)urea

C26H24ClFN4O4 — CID 71462141

About 1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-(3-chloro-2-fluorophenyl)urea

1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-(3-chloro-2-fluorophenyl)urea (PubChem CID 71462141) has the molecular formula C26H24ClFN4O4 and a molecular weight of 510.95 g/mol. Its IUPAC name is 1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-(3-chloro-2-fluorophenyl)urea.

Molecular Properties

• Compound Name: 1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-(3-chloro-2-fluorophenyl)urea
• PubChem CID: 71462141
• Molecular Formula: C26H24ClFN4O4
• Molecular Weight: 510.95 g/mol
• Exact Mass: 510.15
• IUPAC Name: 1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-(3-chloro-2-fluorophenyl)urea
• SMILES: COc1ccc(C2=NN(C(C)=O)C(c3ccc(NC(=O)Nc4cccc(Cl)c4F)cc3)C2)cc1OC
• InChI: InChI=1S/C26H24ClFN4O4/c1-15(33)32-22(14-21(31-32)17-9-12-23(35-2)24(13-17)36-3)16-7-10-18(11-8-16)29-26(34)30-20-6-4-5-19(27)25(20)28/h4-13,22H,14H2,1-3H3,(H2,29,30,34)
• InChIKey: MDHBMIKHPHSPFF-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 92.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.95
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-(3-chloro-2-fluorophenyl)urea?

The IUPAC name of 1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-(3-chloro-2-fluorophenyl)urea (CID 71462141) is 1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-(3-chloro-2-fluorophenyl)urea.

What is the SMILES notation for 1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-(3-chloro-2-fluorophenyl)urea?

The canonical SMILES for 1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-(3-chloro-2-fluorophenyl)urea is COc1ccc(C2=NN(C(C)=O)C(c3ccc(NC(=O)Nc4cccc(Cl)c4F)cc3)C2)cc1OC.

What is the InChIKey of 1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-(3-chloro-2-fluorophenyl)urea?

The InChIKey is MDHBMIKHPHSPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN4O4/c1-15(33)32-22(14-21(31-32)17-9-12-23(35-2)24(13-17)36-3)16-7-10-18(11-8-16)29-26(34)30-20-6-4-5-19(27)25(20)28/h4-13,22H,14H2,1-3H3,(H2,29,30,34).

What are the key properties of 1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-(3-chloro-2-fluorophenyl)urea?

1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-(3-chloro-2-fluorophenyl)urea has a molecular weight of 510.95 g/mol, XLogP of 5.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-acetyl-5-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-3-yl]phenyl]-3-(3-chloro-2-fluorophenyl)urea is sourced from PubChem (CID 71462141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).