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

C27H35N5O2 — CID 71041479

IUPAC1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-propan-2-ylpyrazol-5-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(C(C)C)nn2-c2ccccc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C27H35N5O2/c1-19(2)25-20(3)26(32(30-25)22-13-9-6-10-14-22)29-27(33)28-24-18-31(15-16-34-4)17-23(24)21-11-7-5-8-12-21/h5-14,19,23-24H,15-18H2,1-4H3,(H2,28,29,33)/t23-,24+/m0/s1
InChIKeyXWBLTGWWQUYGAY-BJKOFHAPSA-N
MW461.61 g/mol
LogP4.54
Rot. Bonds8

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

1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-propan-2-ylpyrazol-5-yl)urea (PubChem CID 71041479) has the molecular formula C27H35N5O2 and a molecular weight of 461.61 g/mol. Its IUPAC name is 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-propan-2-ylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-propan-2-ylpyrazol-5-yl)urea
PubChem CID71041479
Molecular FormulaC27H35N5O2
Molecular Weight461.61 g/mol
Exact Mass461.28
IUPAC Name1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-propan-2-ylpyrazol-5-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2c(C)c(C(C)C)nn2-c2ccccc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C27H35N5O2/c1-19(2)25-20(3)26(32(30-25)22-13-9-6-10-14-22)29-27(33)28-24-18-31(15-16-34-4)17-23(24)21-11-7-5-8-12-21/h5-14,19,23-24H,15-18H2,1-4H3,(H2,28,29,33)/t23-,24+/m0/s1
InChIKeyXWBLTGWWQUYGAY-BJKOFHAPSA-N
XLogP4.54
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.61
LogP ≤ 54.54
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-(4-methyl-1-phenyl-3-propan-2-ylpyrazol-5-yl)urea?
The IUPAC name of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-propan-2-ylpyrazol-5-yl)urea (CID 71041479) is 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-propan-2-ylpyrazol-5-yl)urea.
What is the SMILES notation for 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-propan-2-ylpyrazol-5-yl)urea?
The canonical SMILES for 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-propan-2-ylpyrazol-5-yl)urea is COCCN1C[C@@H](NC(=O)Nc2c(C)c(C(C)C)nn2-c2ccccc2)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-propan-2-ylpyrazol-5-yl)urea?
The InChIKey is XWBLTGWWQUYGAY-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H35N5O2/c1-19(2)25-20(3)26(32(30-25)22-13-9-6-10-14-22)29-27(33)28-24-18-31(15-16-34-4)17-23(24)21-11-7-5-8-12-21/h5-14,19,23-24H,15-18H2,1-4H3,(H2,28,29,33)/t23-,24+/m0/s1.
What are the key properties of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-propan-2-ylpyrazol-5-yl)urea?
1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(4-methyl-1-phenyl-3-propan-2-ylpyrazol-5-yl)urea has a molecular weight of 461.61 g/mol, XLogP of 4.54, 8 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-(4-methyl-1-phenyl-3-propan-2-ylpyrazol-5-yl)urea is sourced from PubChem (CID 71041479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).