1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[5-(methoxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea

C26H33N5O3 — CID 118128602

IUPAC1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[5-(methoxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(COC)nn2-c2ccccc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C26H33N5O3/c1-19-24(18-34-3)29-31(21-12-8-5-9-13-21)25(19)28-26(32)27-23-17-30(14-15-33-2)16-22(23)20-10-6-4-7-11-20/h4-13,22-23H,14-18H2,1-3H3,(H2,27,28,32)/t22-,23+/m0/s1
InChIKeyVXWBMCDPBSDLIZ-XZOQPEGZSA-N
MW463.58 g/mol
LogP3.56
Rot. Bonds9

About 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[5-(methoxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea

1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[5-(methoxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea (PubChem CID 118128602) has the molecular formula C26H33N5O3 and a molecular weight of 463.58 g/mol. Its IUPAC name is 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[5-(methoxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[5-(methoxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea
PubChem CID118128602
Molecular FormulaC26H33N5O3
Molecular Weight463.58 g/mol
Exact Mass463.26
IUPAC Name1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[5-(methoxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(COC)nn2-c2ccccc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C26H33N5O3/c1-19-24(18-34-3)29-31(21-12-8-5-9-13-21)25(19)28-26(32)27-23-17-30(14-15-33-2)16-22(23)20-10-6-4-7-11-20/h4-13,22-23H,14-18H2,1-3H3,(H2,27,28,32)/t22-,23+/m0/s1
InChIKeyVXWBMCDPBSDLIZ-XZOQPEGZSA-N
XLogP3.56
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
US10323022, Example 445
CID 118148480
US10640495, Example I-31
CID 135226209
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 456
CID 71014576
US10323022, Example 450
CID 71014603
US10323022, Example 583
CID 71015431
US10323022, Example 352
CID 71015458
US10323022, Example 291
CID 71015460
US10323022, Example 349
CID 71015481
US10323022, Example 116
CID 71015519
US10323022, Example 534
CID 71015552

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[5-(methoxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
The IUPAC name of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[5-(methoxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea (CID 118128602) is 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[5-(methoxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[5-(methoxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
The canonical SMILES for 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[5-(methoxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(COC)nn2-c2ccccc2)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[5-(methoxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
The InChIKey is VXWBMCDPBSDLIZ-XZOQPEGZSA-N. The full InChI is InChI=1S/C26H33N5O3/c1-19-24(18-34-3)29-31(21-12-8-5-9-13-21)25(19)28-26(32)27-23-17-30(14-15-33-2)16-22(23)20-10-6-4-7-11-20/h4-13,22-23H,14-18H2,1-3H3,(H2,27,28,32)/t22-,23+/m0/s1.
What are the key properties of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[5-(methoxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea?
1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[5-(methoxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea has a molecular weight of 463.58 g/mol, XLogP of 3.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[5-(methoxymethyl)-4-methyl-2-phenylpyrazol-3-yl]urea is sourced from PubChem (CID 118128602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).