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

C29H32N6O3 — CID 130355296

IUPAC1-[(1R,2S,4S)-4-(2-methoxyethyl)-3-oxo-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccccc2)C1=O
InChIInChI=1S/C29H32N6O3/c1-19-26(22-17-30-34(2)18-22)33-35(23-12-8-5-9-13-23)28(19)32-29(37)31-24-16-21(14-15-38-3)27(36)25(24)20-10-6-4-7-11-20/h4-13,17-18,21,24-25H,14-16H2,1-3H3,(H2,31,32,37)/t21-,24-,25+/m1/s1
InChIKeyFLPQASZZSSFZDZ-SDUSCBPUSA-N
MW512.61 g/mol
LogP4.48
Rot. Bonds8

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

1-[(1R,2S,4S)-4-(2-methoxyethyl)-3-oxo-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 130355296) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 1-[(1R,2S,4S)-4-(2-methoxyethyl)-3-oxo-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(1R,2S,4S)-4-(2-methoxyethyl)-3-oxo-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID130355296
Molecular FormulaC29H32N6O3
Molecular Weight512.61 g/mol
Exact Mass512.25
IUPAC Name1-[(1R,2S,4S)-4-(2-methoxyethyl)-3-oxo-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccccc2)C1=O
InChIInChI=1S/C29H32N6O3/c1-19-26(22-17-30-34(2)18-22)33-35(23-12-8-5-9-13-23)28(19)32-29(37)31-24-16-21(14-15-38-3)27(36)25(24)20-10-6-4-7-11-20/h4-13,17-18,21,24-25H,14-16H2,1-3H3,(H2,31,32,37)/t21-,24-,25+/m1/s1
InChIKeyFLPQASZZSSFZDZ-SDUSCBPUSA-N
XLogP4.48
TPSA103.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.61
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4S)-4-(2-methoxyethyl)-3-oxo-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(1R,2S,4S)-4-(2-methoxyethyl)-3-oxo-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130355296) is 1-[(1R,2S,4S)-4-(2-methoxyethyl)-3-oxo-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(1R,2S,4S)-4-(2-methoxyethyl)-3-oxo-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(1R,2S,4S)-4-(2-methoxyethyl)-3-oxo-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is COCC[C@@H]1C[C@@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2ccccc2)C1=O.
What is the InChIKey of 1-[(1R,2S,4S)-4-(2-methoxyethyl)-3-oxo-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is FLPQASZZSSFZDZ-SDUSCBPUSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-19-26(22-17-30-34(2)18-22)33-35(23-12-8-5-9-13-23)28(19)32-29(37)31-24-16-21(14-15-38-3)27(36)25(24)20-10-6-4-7-11-20/h4-13,17-18,21,24-25H,14-16H2,1-3H3,(H2,31,32,37)/t21-,24-,25+/m1/s1.
What are the key properties of 1-[(1R,2S,4S)-4-(2-methoxyethyl)-3-oxo-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(1R,2S,4S)-4-(2-methoxyethyl)-3-oxo-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 512.61 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4S)-4-(2-methoxyethyl)-3-oxo-2-phenylcyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 130355296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).