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

C26H33N5O2 — CID 71470961

IUPAC1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-phenyl-3-propan-2-ylpyrazol-5-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(C(C)C)nn2-c2ccccc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C26H33N5O2/c1-19(2)23-16-25(31(29-23)21-12-8-5-9-13-21)28-26(32)27-24-18-30(14-15-33-3)17-22(24)20-10-6-4-7-11-20/h4-13,16,19,22,24H,14-15,17-18H2,1-3H3,(H2,27,28,32)/t22-,24+/m0/s1
InChIKeyKCRYRHKMWJXPJU-LADGPHEKSA-N
MW447.58 g/mol
LogP4.23
Rot. Bonds8

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

1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-phenyl-3-propan-2-ylpyrazol-5-yl)urea (PubChem CID 71470961) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-phenyl-3-propan-2-ylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-phenyl-3-propan-2-ylpyrazol-5-yl)urea
PubChem CID71470961
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-phenyl-3-propan-2-ylpyrazol-5-yl)urea
SMILESCOCCN1C[C@@H](NC(=O)Nc2cc(C(C)C)nn2-c2ccccc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C26H33N5O2/c1-19(2)23-16-25(31(29-23)21-12-8-5-9-13-21)28-26(32)27-24-18-30(14-15-33-3)17-22(24)20-10-6-4-7-11-20/h4-13,16,19,22,24H,14-15,17-18H2,1-3H3,(H2,27,28,32)/t22-,24+/m0/s1
InChIKeyKCRYRHKMWJXPJU-LADGPHEKSA-N
XLogP4.23
TPSA71.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-phenyl-3-propan-2-ylpyrazol-5-yl)urea?
The IUPAC name of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-phenyl-3-propan-2-ylpyrazol-5-yl)urea (CID 71470961) is 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(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-(1-phenyl-3-propan-2-ylpyrazol-5-yl)urea?
The canonical SMILES for 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-phenyl-3-propan-2-ylpyrazol-5-yl)urea is COCCN1C[C@@H](NC(=O)Nc2cc(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-(1-phenyl-3-propan-2-ylpyrazol-5-yl)urea?
The InChIKey is KCRYRHKMWJXPJU-LADGPHEKSA-N. The full InChI is InChI=1S/C26H33N5O2/c1-19(2)23-16-25(31(29-23)21-12-8-5-9-13-21)28-26(32)27-24-18-30(14-15-33-3)17-22(24)20-10-6-4-7-11-20/h4-13,16,19,22,24H,14-15,17-18H2,1-3H3,(H2,27,28,32)/t22-,24+/m0/s1.
What are the key properties of 1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-phenyl-3-propan-2-ylpyrazol-5-yl)urea?
1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-phenyl-3-propan-2-ylpyrazol-5-yl)urea has a molecular weight of 447.58 g/mol, XLogP of 4.23, 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-(1-phenyl-3-propan-2-ylpyrazol-5-yl)urea is sourced from PubChem (CID 71470961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).