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

C24H29N5O2 — CID 71041211

IUPAC1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-methyl-3-phenylpyrazol-5-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(-c3ccccc3)nn2C)[C@H](c2ccccc2)C1
InChIInChI=1S/C24H29N5O2/c1-28-23(15-21(27-28)19-11-7-4-8-12-19)26-24(30)25-22-17-29(13-14-31-2)16-20(22)18-9-5-3-6-10-18/h3-12,15,20,22H,13-14,16-17H2,1-2H3,(H2,25,26,30)/t20-,22+/m0/s1
InChIKeyUWMACTUEBYRBEO-RBBKRZOGSA-N
MW419.53 g/mol
LogP3.32
Rot. Bonds7

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

1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-methyl-3-phenylpyrazol-5-yl)urea (PubChem CID 71041211) has the molecular formula C24H29N5O2 and a molecular weight of 419.53 g/mol. Its IUPAC name is 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-methyl-3-phenylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-methyl-3-phenylpyrazol-5-yl)urea
PubChem CID71041211
Molecular FormulaC24H29N5O2
Molecular Weight419.53 g/mol
Exact Mass419.23
IUPAC Name1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-methyl-3-phenylpyrazol-5-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(-c3ccccc3)nn2C)[C@H](c2ccccc2)C1
InChIInChI=1S/C24H29N5O2/c1-28-23(15-21(27-28)19-11-7-4-8-12-19)26-24(30)25-22-17-29(13-14-31-2)16-20(22)18-9-5-3-6-10-18/h3-12,15,20,22H,13-14,16-17H2,1-2H3,(H2,25,26,30)/t20-,22+/m0/s1
InChIKeyUWMACTUEBYRBEO-RBBKRZOGSA-N
XLogP3.32
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-methyl-3-phenylpyrazol-5-yl)urea?
The IUPAC name of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-methyl-3-phenylpyrazol-5-yl)urea (CID 71041211) is 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-methyl-3-phenylpyrazol-5-yl)urea.
What is the SMILES notation for 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-methyl-3-phenylpyrazol-5-yl)urea?
The canonical SMILES for 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-methyl-3-phenylpyrazol-5-yl)urea is COCCN1C[C@@H](NC(=O)Nc2cc(-c3ccccc3)nn2C)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-methyl-3-phenylpyrazol-5-yl)urea?
The InChIKey is UWMACTUEBYRBEO-RBBKRZOGSA-N. The full InChI is InChI=1S/C24H29N5O2/c1-28-23(15-21(27-28)19-11-7-4-8-12-19)26-24(30)25-22-17-29(13-14-31-2)16-20(22)18-9-5-3-6-10-18/h3-12,15,20,22H,13-14,16-17H2,1-2H3,(H2,25,26,30)/t20-,22+/m0/s1.
What are the key properties of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-methyl-3-phenylpyrazol-5-yl)urea?
1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-methyl-3-phenylpyrazol-5-yl)urea has a molecular weight of 419.53 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-methyl-3-phenylpyrazol-5-yl)urea is sourced from PubChem (CID 71041211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).