1-(4-chloro-1-methyl-3-phenylmethoxypyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

C25H28ClF2N5O3 — CID 71041012

About 1-(4-chloro-1-methyl-3-phenylmethoxypyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea

1-(4-chloro-1-methyl-3-phenylmethoxypyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 71041012) has the molecular formula C25H28ClF2N5O3 and a molecular weight of 519.98 g/mol. Its IUPAC name is 1-(4-chloro-1-methyl-3-phenylmethoxypyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-(4-chloro-1-methyl-3-phenylmethoxypyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
• PubChem CID: 71041012
• Molecular Formula: C25H28ClF2N5O3
• Molecular Weight: 519.98 g/mol
• Exact Mass: 519.18
• IUPAC Name: 1-(4-chloro-1-methyl-3-phenylmethoxypyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
• SMILES: COCCN1C[C@@H](NC(=O)Nc2c(Cl)c(OCc3ccccc3)nn2C)[C@H](c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C25H28ClF2N5O3/c1-32-23(22(26)24(31-32)36-15-16-6-4-3-5-7-16)30-25(34)29-21-14-33(10-11-35-2)13-18(21)17-8-9-19(27)20(28)12-17/h3-9,12,18,21H,10-11,13-15H2,1-2H3,(H2,29,30,34)/t18-,21+/m0/s1
• InChIKey: MVLHAMORYKZDAC-GHTZIAJQSA-N
• XLogP: 4.17
• TPSA: 80.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.98
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-1-methyl-3-phenylmethoxypyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

The IUPAC name of 1-(4-chloro-1-methyl-3-phenylmethoxypyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 71041012) is 1-(4-chloro-1-methyl-3-phenylmethoxypyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

What is the SMILES notation for 1-(4-chloro-1-methyl-3-phenylmethoxypyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

The canonical SMILES for 1-(4-chloro-1-methyl-3-phenylmethoxypyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(Cl)c(OCc3ccccc3)nn2C)[C@H](c2ccc(F)c(F)c2)C1.

What is the InChIKey of 1-(4-chloro-1-methyl-3-phenylmethoxypyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

The InChIKey is MVLHAMORYKZDAC-GHTZIAJQSA-N. The full InChI is InChI=1S/C25H28ClF2N5O3/c1-32-23(22(26)24(31-32)36-15-16-6-4-3-5-7-16)30-25(34)29-21-14-33(10-11-35-2)13-18(21)17-8-9-19(27)20(28)12-17/h3-9,12,18,21H,10-11,13-15H2,1-2H3,(H2,29,30,34)/t18-,21+/m0/s1.

What are the key properties of 1-(4-chloro-1-methyl-3-phenylmethoxypyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

1-(4-chloro-1-methyl-3-phenylmethoxypyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 519.98 g/mol, XLogP of 4.17, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chloro-1-methyl-3-phenylmethoxypyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 71041012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).