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

C25H31N5O3 — CID 71040969

IUPAC1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[3-(methoxymethyl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(COC)nn2-c2ccccc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C25H31N5O3/c1-32-14-13-29-16-22(19-9-5-3-6-10-19)23(17-29)26-25(31)27-24-15-20(18-33-2)28-30(24)21-11-7-4-8-12-21/h3-12,15,22-23H,13-14,16-18H2,1-2H3,(H2,26,27,31)/t22-,23+/m0/s1
InChIKeyJZOQZTYULXQBKD-XZOQPEGZSA-N
MW449.56 g/mol
LogP3.25
Rot. Bonds9

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

1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[3-(methoxymethyl)-1-phenylpyrazol-5-yl]urea (PubChem CID 71040969) has the molecular formula C25H31N5O3 and a molecular weight of 449.56 g/mol. Its IUPAC name is 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[3-(methoxymethyl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[3-(methoxymethyl)-1-phenylpyrazol-5-yl]urea
PubChem CID71040969
Molecular FormulaC25H31N5O3
Molecular Weight449.56 g/mol
Exact Mass449.24
IUPAC Name1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[3-(methoxymethyl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(COC)nn2-c2ccccc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C25H31N5O3/c1-32-14-13-29-16-22(19-9-5-3-6-10-19)23(17-29)26-25(31)27-24-15-20(18-33-2)28-30(24)21-11-7-4-8-12-21/h3-12,15,22-23H,13-14,16-18H2,1-2H3,(H2,26,27,31)/t22-,23+/m0/s1
InChIKeyJZOQZTYULXQBKD-XZOQPEGZSA-N
XLogP3.25
TPSA80.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.56
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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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 449
CID 71015492
US10323022, Example 116
CID 71015519

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[3-(methoxymethyl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[3-(methoxymethyl)-1-phenylpyrazol-5-yl]urea (CID 71040969) is 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[3-(methoxymethyl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[3-(methoxymethyl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[3-(methoxymethyl)-1-phenylpyrazol-5-yl]urea is COCCN1C[C@@H](NC(=O)Nc2cc(COC)nn2-c2ccccc2)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[3-(methoxymethyl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is JZOQZTYULXQBKD-XZOQPEGZSA-N. The full InChI is InChI=1S/C25H31N5O3/c1-32-14-13-29-16-22(19-9-5-3-6-10-19)23(17-29)26-25(31)27-24-15-20(18-33-2)28-30(24)21-11-7-4-8-12-21/h3-12,15,22-23H,13-14,16-18H2,1-2H3,(H2,26,27,31)/t22-,23+/m0/s1.
What are the key properties of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[3-(methoxymethyl)-1-phenylpyrazol-5-yl]urea?
1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-[3-(methoxymethyl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 449.56 g/mol, XLogP of 3.25, 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-[3-(methoxymethyl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 71040969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).