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

C25H28ClF2N5O3 — CID 71015492

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

1-[4-chloro-3-(2-hydroxyethyl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 71015492) has the molecular formula C25H28ClF2N5O3 and a molecular weight of 519.98 g/mol. Its IUPAC name is 1-[4-chloro-3-(2-hydroxyethyl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

• Compound Name: 1-[4-chloro-3-(2-hydroxyethyl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
• PubChem CID: 71015492
• Molecular Formula: C25H28ClF2N5O3
• Molecular Weight: 519.98 g/mol
• Exact Mass: 519.18
• IUPAC Name: 1-[4-chloro-3-(2-hydroxyethyl)-1-phenylpyrazol-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(CCO)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
• InChI: InChI=1S/C25H28ClF2N5O3/c1-36-12-10-32-14-18(16-7-8-19(27)20(28)13-16)22(15-32)29-25(35)30-24-23(26)21(9-11-34)31-33(24)17-5-3-2-4-6-17/h2-8,13,18,22,34H,9-12,14-15H2,1H3,(H2,29,30,35)/t18-,22+/m0/s1
• InChIKey: JGSBUIBSRNEJBP-PGRDOPGGSA-N
• XLogP: 3.57
• TPSA: 91.65 Ų
• H-Bond Donors: 3
• 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	3.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-chloro-3-(2-hydroxyethyl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 71015492) is 1-[4-chloro-3-(2-hydroxyethyl)-1-phenylpyrazol-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-3-(2-hydroxyethyl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?

The canonical SMILES for 1-[4-chloro-3-(2-hydroxyethyl)-1-phenylpyrazol-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(CCO)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.

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

The InChIKey is JGSBUIBSRNEJBP-PGRDOPGGSA-N. The full InChI is InChI=1S/C25H28ClF2N5O3/c1-36-12-10-32-14-18(16-7-8-19(27)20(28)13-16)22(15-32)29-25(35)30-24-23(26)21(9-11-34)31-33(24)17-5-3-2-4-6-17/h2-8,13,18,22,34H,9-12,14-15H2,1H3,(H2,29,30,35)/t18-,22+/m0/s1.

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

1-[4-chloro-3-(2-hydroxyethyl)-1-phenylpyrazol-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 3.57, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-chloro-3-(2-hydroxyethyl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 71015492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).