3-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1-cyclopropyl-1-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid

C23H22ClF3N4O4 — CID 117077981

About 3-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1-cyclopropyl-1-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid

3-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1-cyclopropyl-1-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 117077981) has the molecular formula C23H22ClF3N4O4 and a molecular weight of 510.90 g/mol. Its IUPAC name is 3-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1-cyclopropyl-1-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 3-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1-cyclopropyl-1-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid
• PubChem CID: 117077981
• Molecular Formula: C23H22ClF3N4O4
• Molecular Weight: 510.90 g/mol
• Exact Mass: 510.13
• IUPAC Name: 3-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1-cyclopropyl-1-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid
• SMILES: COc1cccc(CN(C(=O)Nc2ccc(-c3cn[nH]c3)cc2Cl)C2CC2)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H21ClN4O2.C2HF3O2/c1-28-18-4-2-3-14(9-18)13-26(17-6-7-17)21(27)25-20-8-5-15(10-19(20)22)16-11-23-24-12-16;3-2(4,5)1(6)7/h2-5,8-12,17H,6-7,13H2,1H3,(H,23,24)(H,25,27);(H,6,7)
• InChIKey: DFQQBRWPYDNEGQ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 107.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.90
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1-cyclopropyl-1-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid?

The IUPAC name of 3-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1-cyclopropyl-1-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid (CID 117077981) is 3-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1-cyclopropyl-1-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 3-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1-cyclopropyl-1-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid?

The canonical SMILES for 3-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1-cyclopropyl-1-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid is COc1cccc(CN(C(=O)Nc2ccc(-c3cn[nH]c3)cc2Cl)C2CC2)c1.O=C(O)C(F)(F)F.

What is the InChIKey of 3-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1-cyclopropyl-1-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid?

The InChIKey is DFQQBRWPYDNEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O2.C2HF3O2/c1-28-18-4-2-3-14(9-18)13-26(17-6-7-17)21(27)25-20-8-5-15(10-19(20)22)16-11-23-24-12-16;3-2(4,5)1(6)7/h2-5,8-12,17H,6-7,13H2,1H3,(H,23,24)(H,25,27);(H,6,7).

What are the key properties of 3-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1-cyclopropyl-1-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid?

3-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1-cyclopropyl-1-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 510.90 g/mol, XLogP of 5.57, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-4-(1H-pyrazol-4-yl)phenyl]-1-cyclopropyl-1-[(3-methoxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117077981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).