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

C28H32N6O3 — CID 135226228

IUPAC1-[(2R,3S)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCC1C[C@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@@H](c2ccccc2)O1
InChIInChI=1S/C28H32N6O3/c1-19-25(21-17-29-33(2)18-21)32-34(22-12-8-5-9-13-22)27(19)31-28(35)30-24-16-23(14-15-36-3)37-26(24)20-10-6-4-7-11-20/h4-13,17-18,23-24,26H,14-16H2,1-3H3,(H2,30,31,35)/t23?,24-,26+/m0/s1
InChIKeyJSTQFKDYGQRHBK-GKZYAJIGSA-N
MW500.60 g/mol
LogP4.64
Rot. Bonds8

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

1-[(2R,3S)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (PubChem CID 135226228) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is 1-[(2R,3S)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.

Molecular Properties

Compound Name1-[(2R,3S)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
PubChem CID135226228
Molecular FormulaC28H32N6O3
Molecular Weight500.60 g/mol
Exact Mass500.25
IUPAC Name1-[(2R,3S)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
SMILESCOCCC1C[C@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@@H](c2ccccc2)O1
InChIInChI=1S/C28H32N6O3/c1-19-25(21-17-29-33(2)18-21)32-34(22-12-8-5-9-13-22)27(19)31-28(35)30-24-16-23(14-15-36-3)37-26(24)20-10-6-4-7-11-20/h4-13,17-18,23-24,26H,14-16H2,1-3H3,(H2,30,31,35)/t23?,24-,26+/m0/s1
InChIKeyJSTQFKDYGQRHBK-GKZYAJIGSA-N
XLogP4.64
TPSA95.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3S)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The IUPAC name of 1-[(2R,3S)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea (CID 135226228) is 1-[(2R,3S)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea.
What is the SMILES notation for 1-[(2R,3S)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The canonical SMILES for 1-[(2R,3S)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is COCCC1C[C@H](NC(=O)Nc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@@H](c2ccccc2)O1.
What is the InChIKey of 1-[(2R,3S)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
The InChIKey is JSTQFKDYGQRHBK-GKZYAJIGSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-19-25(21-17-29-33(2)18-21)32-34(22-12-8-5-9-13-22)27(19)31-28(35)30-24-16-23(14-15-36-3)37-26(24)20-10-6-4-7-11-20/h4-13,17-18,23-24,26H,14-16H2,1-3H3,(H2,30,31,35)/t23?,24-,26+/m0/s1.
What are the key properties of 1-[(2R,3S)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea?
1-[(2R,3S)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea has a molecular weight of 500.60 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3S)-5-(2-methoxyethyl)-2-phenyloxolan-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea is sourced from PubChem (CID 135226228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).