1-[4-chloro-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

C26H25ClF3N7O — CID 118128823

About 1-[4-chloro-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea

1-[4-chloro-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (PubChem CID 118128823) has the molecular formula C26H25ClF3N7O and a molecular weight of 543.98 g/mol. Its IUPAC name is 1-[4-chloro-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
• PubChem CID: 118128823
• Molecular Formula: C26H25ClF3N7O
• Molecular Weight: 543.98 g/mol
• Exact Mass: 543.18
• IUPAC Name: 1-[4-chloro-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea
• SMILES: Cn1cc(-c2nn(-c3ccccc3)c(NC(=O)N[C@H]3CN(CC(F)(F)F)C[C@@H]3c3ccccc3)c2Cl)cn1
• InChI: InChI=1S/C26H25ClF3N7O/c1-35-13-18(12-31-35)23-22(27)24(37(34-23)19-10-6-3-7-11-19)33-25(38)32-21-15-36(16-26(28,29)30)14-20(21)17-8-4-2-5-9-17/h2-13,20-21H,14-16H2,1H3,(H2,32,33,38)/t20-,21+/m1/s1
• InChIKey: LCMONFZFBQDFMP-RTWAWAEBSA-N
• XLogP: 5.08
• TPSA: 80.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.98
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?

The IUPAC name of 1-[4-chloro-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea (CID 118128823) is 1-[4-chloro-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea.

What is the SMILES notation for 1-[4-chloro-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?

The canonical SMILES for 1-[4-chloro-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is Cn1cc(-c2nn(-c3ccccc3)c(NC(=O)N[C@H]3CN(CC(F)(F)F)C[C@@H]3c3ccccc3)c2Cl)cn1.

What is the InChIKey of 1-[4-chloro-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?

The InChIKey is LCMONFZFBQDFMP-RTWAWAEBSA-N. The full InChI is InChI=1S/C26H25ClF3N7O/c1-35-13-18(12-31-35)23-22(27)24(37(34-23)19-10-6-3-7-11-19)33-25(38)32-21-15-36(16-26(28,29)30)14-20(21)17-8-4-2-5-9-17/h2-13,20-21H,14-16H2,1H3,(H2,32,33,38)/t20-,21+/m1/s1.

What are the key properties of 1-[4-chloro-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea?

1-[4-chloro-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea has a molecular weight of 543.98 g/mol, XLogP of 5.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]-3-[(3R,4S)-4-phenyl-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 118128823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).