3-tert-butyl-1-(2-methoxyethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]urea

C26H34N4O3 — CID 51069388

IUPAC3-tert-butyl-1-(2-methoxyethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]urea
SMILESCOCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)C(=O)NC(C)(C)C
InChIInChI=1S/C26H34N4O3/c1-19-11-10-14-22(17-19)33-24-23(20(2)28-30(24)21-12-8-7-9-13-21)18-29(15-16-32-6)25(31)27-26(3,4)5/h7-14,17H,15-16,18H2,1-6H3,(H,27,31)
InChIKeyHWSVEJIQVBJBAV-UHFFFAOYSA-N
MW450.58 g/mol
LogP5.24
Rot. Bonds8

About 3-tert-butyl-1-(2-methoxyethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]urea

3-tert-butyl-1-(2-methoxyethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]urea (PubChem CID 51069388) has the molecular formula C26H34N4O3 and a molecular weight of 450.58 g/mol. Its IUPAC name is 3-tert-butyl-1-(2-methoxyethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]urea.

Molecular Properties

Compound Name3-tert-butyl-1-(2-methoxyethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]urea
PubChem CID51069388
Molecular FormulaC26H34N4O3
Molecular Weight450.58 g/mol
Exact Mass450.26
IUPAC Name3-tert-butyl-1-(2-methoxyethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]urea
SMILESCOCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)C(=O)NC(C)(C)C
InChIInChI=1S/C26H34N4O3/c1-19-11-10-14-22(17-19)33-24-23(20(2)28-30(24)21-12-8-7-9-13-21)18-29(15-16-32-6)25(31)27-26(3,4)5/h7-14,17H,15-16,18H2,1-6H3,(H,27,31)
InChIKeyHWSVEJIQVBJBAV-UHFFFAOYSA-N
XLogP5.24
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.58
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-methoxyethyl)-1-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-propylurea
CID 51068718
2-chloro-N-(2-methoxyethyl)-N-[[5-(3-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]benzamide
CID 51068659
1-[[5-(4-chlorophenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-3-ethyl-1-(2-methoxyethyl)urea
CID 51069588
1-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-phenoxypropan-2-ol
CID 42843163
N-(2-methoxyethyl)-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]propanamide
CID 51069041
N-(2-methoxyethyl)-N-[[5-(4-methoxyphenoxy)-3-methyl-1-phenylpyrazol-4-yl]methyl]-2-methylpropanamide
CID 51069038
3-tert-butyl-1-[[1-(3-chlorophenyl)-3-methyl-5-phenoxypyrazol-4-yl]methyl]-1-[(4-fluorophenyl)methyl]urea
CID 51068541
(2S)-1-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]-3-propan-2-yloxypropan-2-ol
CID 93218362
(2R)-1-ethoxy-3-[2-methoxyethyl-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]amino]propan-2-ol
CID 93218376
[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methanol
CID 39096917
1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]-3-propan-2-ylurea
CID 93136209
3-ethyl-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]-1-[[(2R)-oxolan-2-yl]methyl]urea
CID 93136207

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-(2-methoxyethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]urea?
The IUPAC name of 3-tert-butyl-1-(2-methoxyethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]urea (CID 51069388) is 3-tert-butyl-1-(2-methoxyethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]urea.
What is the SMILES notation for 3-tert-butyl-1-(2-methoxyethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]urea?
The canonical SMILES for 3-tert-butyl-1-(2-methoxyethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]urea is COCCN(Cc1c(C)nn(-c2ccccc2)c1Oc1cccc(C)c1)C(=O)NC(C)(C)C.
What is the InChIKey of 3-tert-butyl-1-(2-methoxyethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]urea?
The InChIKey is HWSVEJIQVBJBAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O3/c1-19-11-10-14-22(17-19)33-24-23(20(2)28-30(24)21-12-8-7-9-13-21)18-29(15-16-32-6)25(31)27-26(3,4)5/h7-14,17H,15-16,18H2,1-6H3,(H,27,31).
What are the key properties of 3-tert-butyl-1-(2-methoxyethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]urea?
3-tert-butyl-1-(2-methoxyethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]urea has a molecular weight of 450.58 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-(2-methoxyethyl)-1-[[3-methyl-5-(3-methylphenoxy)-1-phenylpyrazol-4-yl]methyl]urea is sourced from PubChem (CID 51069388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).