1-[(1R,2S,4S)-2-[3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea

C30H36N6O3 — CID 130355284

IUPAC1-[(1R,2S,4S)-2-[3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-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](c2cccc(CO)c2)C1
InChIInChI=1S/C30H36N6O3/c1-20-28(24-17-31-35(2)18-24)34-36(25-10-5-4-6-11-25)29(20)33-30(38)32-27-16-21(12-13-39-3)15-26(27)23-9-7-8-22(14-23)19-37/h4-11,14,17-18,21,26-27,37H,12-13,15-16,19H2,1-3H3,(H2,32,33,38)/t21-,26-,27+/m0/s1
InChIKeyDDNKFPGLIGWKLS-NJTBCWBZSA-N
MW528.66 g/mol
LogP4.79
Rot. Bonds9

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

1-[(1R,2S,4S)-2-[3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 130355284) has the molecular formula C30H36N6O3 and a molecular weight of 528.66 g/mol. Its IUPAC name is 1-[(1R,2S,4S)-2-[3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(1R,2S,4S)-2-[3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID130355284
Molecular FormulaC30H36N6O3
Molecular Weight528.66 g/mol
Exact Mass528.28
IUPAC Name1-[(1R,2S,4S)-2-[3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-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](c2cccc(CO)c2)C1
InChIInChI=1S/C30H36N6O3/c1-20-28(24-17-31-35(2)18-24)34-36(25-10-5-4-6-11-25)29(20)33-30(38)32-27-16-21(12-13-39-3)15-26(27)23-9-7-8-22(14-23)19-37/h4-11,14,17-18,21,26-27,37H,12-13,15-16,19H2,1-3H3,(H2,32,33,38)/t21-,26-,27+/m0/s1
InChIKeyDDNKFPGLIGWKLS-NJTBCWBZSA-N
XLogP4.79
TPSA106.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.66
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S,4S)-2-[3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(1R,2S,4S)-2-[3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 130355284) is 1-[(1R,2S,4S)-2-[3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(1R,2S,4S)-2-[3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(1R,2S,4S)-2-[3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-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](c2cccc(CO)c2)C1.
What is the InChIKey of 1-[(1R,2S,4S)-2-[3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is DDNKFPGLIGWKLS-NJTBCWBZSA-N. The full InChI is InChI=1S/C30H36N6O3/c1-20-28(24-17-31-35(2)18-24)34-36(25-10-5-4-6-11-25)29(20)33-30(38)32-27-16-21(12-13-39-3)15-26(27)23-9-7-8-22(14-23)19-37/h4-11,14,17-18,21,26-27,37H,12-13,15-16,19H2,1-3H3,(H2,32,33,38)/t21-,26-,27+/m0/s1.
What are the key properties of 1-[(1R,2S,4S)-2-[3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(1R,2S,4S)-2-[3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 528.66 g/mol, XLogP of 4.79, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2S,4S)-2-[3-(hydroxymethyl)phenyl]-4-(2-methoxyethyl)cyclopentyl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 130355284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).