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

C26H33N5O2 — CID 118128880

IUPAC1-[(3R,4S)-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+/m1/s1
InChIKeyKCRYRHKMWJXPJU-VWNXMTODSA-N
MW447.58 g/mol
LogP4.23
Rot. Bonds8

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

1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-phenyl-3-propan-2-ylpyrazol-5-yl)urea (PubChem CID 118128880) has the molecular formula C26H33N5O2 and a molecular weight of 447.58 g/mol. Its IUPAC name is 1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-phenyl-3-propan-2-ylpyrazol-5-yl)urea.

Molecular Properties

Compound Name1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-phenyl-3-propan-2-ylpyrazol-5-yl)urea
PubChem CID118128880
Molecular FormulaC26H33N5O2
Molecular Weight447.58 g/mol
Exact Mass447.26
IUPAC Name1-[(3R,4S)-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+/m1/s1
InChIKeyKCRYRHKMWJXPJU-VWNXMTODSA-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

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Related Compounds

1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(5-methyl-2-phenylpyrazol-3-yl)urea
CID 118128560
1-(3-cyclopropyl-1-methylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 71471487
1-[3-(2-aminopropan-2-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 71041236
1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea
CID 118128926
1-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(2-phenyl-4,5,6,7-tetrahydroindazol-3-yl)urea
CID 71471061
1-(1-ethyl-3-phenylpyrazol-5-yl)-3-[(3S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 71041379
1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 71470654
1-(4-cyano-3-methyl-1-phenylpyrazol-5-yl)-3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 118128564
1-(3-ethoxy-4-methyl-1-phenylpyrazol-5-yl)-3-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]urea
CID 118129064
1-[3-(2-cyanopropan-2-yl)-1-phenylpyrazol-5-yl]-3-[(3S,4R)-4-(3,4-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 71470155
1-[(3S,4R)-4-(3,5-difluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-(4,5-dimethyl-2-phenylpyrazol-3-yl)urea
CID 118128502
1-(4,5-dimethyl-2-phenylpyrazol-3-yl)-3-[(3S,4R)-4-(4-fluorophenyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]urea
CID 71041078

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-phenyl-3-propan-2-ylpyrazol-5-yl)urea?
The IUPAC name of 1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-phenyl-3-propan-2-ylpyrazol-5-yl)urea (CID 118128880) is 1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-phenyl-3-propan-2-ylpyrazol-5-yl)urea.
What is the SMILES notation for 1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-phenyl-3-propan-2-ylpyrazol-5-yl)urea?
The canonical SMILES for 1-[(3R,4S)-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-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-phenyl-3-propan-2-ylpyrazol-5-yl)urea?
The InChIKey is KCRYRHKMWJXPJU-VWNXMTODSA-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+/m1/s1.
What are the key properties of 1-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-phenyl-3-propan-2-ylpyrazol-5-yl)urea?
1-[(3R,4S)-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-[(3R,4S)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-3-(1-phenyl-3-propan-2-ylpyrazol-5-yl)urea is sourced from PubChem (CID 118128880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).