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

C18H25N5O2 — CID 71015482

IUPAC1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-methylpyrazol-3-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2ccnn2C)[C@H](c2ccccc2)C1
InChIInChI=1S/C18H25N5O2/c1-22-17(8-9-19-22)21-18(24)20-16-13-23(10-11-25-2)12-15(16)14-6-4-3-5-7-14/h3-9,15-16H,10-13H2,1-2H3,(H2,20,21,24)/t15-,16+/m0/s1
InChIKeyZWMXRXOBJYUTFC-JKSUJKDBSA-N
MW343.43 g/mol
LogP1.66
Rot. Bonds6

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

1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-methylpyrazol-3-yl)urea (PubChem CID 71015482) has the molecular formula C18H25N5O2 and a molecular weight of 343.43 g/mol. Its IUPAC name is 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-methylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-methylpyrazol-3-yl)urea
PubChem CID71015482
Molecular FormulaC18H25N5O2
Molecular Weight343.43 g/mol
Exact Mass343.20
IUPAC Name1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-methylpyrazol-3-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2ccnn2C)[C@H](c2ccccc2)C1
InChIInChI=1S/C18H25N5O2/c1-22-17(8-9-19-22)21-18(24)20-16-13-23(10-11-25-2)12-15(16)14-6-4-3-5-7-14/h3-9,15-16H,10-13H2,1-2H3,(H2,20,21,24)/t15-,16+/m0/s1
InChIKeyZWMXRXOBJYUTFC-JKSUJKDBSA-N
XLogP1.66
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 51.66
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-(2-methylpyrazol-3-yl)urea?
The IUPAC name of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-methylpyrazol-3-yl)urea (CID 71015482) is 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-methylpyrazol-3-yl)urea.
What is the SMILES notation for 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-methylpyrazol-3-yl)urea?
The canonical SMILES for 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-methylpyrazol-3-yl)urea is COCCN1C[C@@H](NC(=O)Nc2ccnn2C)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-methylpyrazol-3-yl)urea?
The InChIKey is ZWMXRXOBJYUTFC-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H25N5O2/c1-22-17(8-9-19-22)21-18(24)20-16-13-23(10-11-25-2)12-15(16)14-6-4-3-5-7-14/h3-9,15-16H,10-13H2,1-2H3,(H2,20,21,24)/t15-,16+/m0/s1.
What are the key properties of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-methylpyrazol-3-yl)urea?
1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-methylpyrazol-3-yl)urea has a molecular weight of 343.43 g/mol, XLogP of 1.66, 6 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-(2-methylpyrazol-3-yl)urea is sourced from PubChem (CID 71015482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).