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

C24H26BrF2N5O2 — CID 71015458

IUPAC1-(3-bromo-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(Br)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C24H26BrF2N5O2/c1-15-22(25)30-32(17-6-4-3-5-7-17)23(15)29-24(33)28-21-14-31(10-11-34-2)13-18(21)16-8-9-19(26)20(27)12-16/h3-9,12,18,21H,10-11,13-14H2,1-2H3,(H2,28,29,33)/t18-,21+/m0/s1
InChIKeyGWTDXPQBXSUNSH-GHTZIAJQSA-N
MW534.41 g/mol
LogP4.46
Rot. Bonds7

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

1-(3-bromo-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (PubChem CID 71015458) has the molecular formula C24H26BrF2N5O2 and a molecular weight of 534.41 g/mol. Its IUPAC name is 1-(3-bromo-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-(3-bromo-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
PubChem CID71015458
Molecular FormulaC24H26BrF2N5O2
Molecular Weight534.41 g/mol
Exact Mass533.12
IUPAC Name1-(3-bromo-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(Br)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1
InChIInChI=1S/C24H26BrF2N5O2/c1-15-22(25)30-32(17-6-4-3-5-7-17)23(15)29-24(33)28-21-14-31(10-11-34-2)13-18(21)16-8-9-19(26)20(27)12-16/h3-9,12,18,21H,10-11,13-14H2,1-2H3,(H2,28,29,33)/t18-,21+/m0/s1
InChIKeyGWTDXPQBXSUNSH-GHTZIAJQSA-N
XLogP4.46
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.41
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3s,4r)-4-[3,4-Bis(Fluoranyl)phenyl]-1-(2-Methoxyethyl)pyrrolidin-3-Yl]-3-(5-Ethoxy-4-Methyl-2-Phenyl-Pyrazol-3-Yl)urea
CID 118128728
Pyrrolidinyl urea derivative 3
CID 71040977
US10323022, Example 441
CID 71041443
US10323022, Example 194
CID 118128612
US10323022, Example 445
CID 118148480
1-(3-tert-butyl-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 155516229
US10323022, Example 259
CID 71014448
US10323022, Example 456
CID 71014576
US10323022, Example 450
CID 71014603
US10323022, Example 583
CID 71015431
US10323022, Example 349
CID 71015481
US10323022, Example 449
CID 71015492

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The IUPAC name of 1-(3-bromo-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea (CID 71015458) is 1-(3-bromo-4-methyl-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-(3-bromo-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The canonical SMILES for 1-(3-bromo-4-methyl-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(C)c(Br)nn2-c2ccccc2)[C@H](c2ccc(F)c(F)c2)C1.
What is the InChIKey of 1-(3-bromo-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
The InChIKey is GWTDXPQBXSUNSH-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H26BrF2N5O2/c1-15-22(25)30-32(17-6-4-3-5-7-17)23(15)29-24(33)28-21-14-31(10-11-34-2)13-18(21)16-8-9-19(26)20(27)12-16/h3-9,12,18,21H,10-11,13-14H2,1-2H3,(H2,28,29,33)/t18-,21+/m0/s1.
What are the key properties of 1-(3-bromo-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea?
1-(3-bromo-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea has a molecular weight of 534.41 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea is sourced from PubChem (CID 71015458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).