1-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-[2-hydroxy-1-(4-methylphenyl)ethyl]urea

C21H29N5O4 — CID 170581058

IUPAC1-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-[2-hydroxy-1-(4-methylphenyl)ethyl]urea
SMILESCc1ccc(C(CO)NC(=O)Nc2cnn(CC(=O)N3CC(C)OC(C)C3)c2)cc1
InChIInChI=1S/C21H29N5O4/c1-14-4-6-17(7-5-14)19(13-27)24-21(29)23-18-8-22-26(11-18)12-20(28)25-9-15(2)30-16(3)10-25/h4-8,11,15-16,19,27H,9-10,12-13H2,1-3H3,(H2,23,24,29)
InChIKeyCQWBFHARJVQEEQ-UHFFFAOYSA-N
MW415.49 g/mol
LogP1.68
Rot. Bonds6

About 1-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-[2-hydroxy-1-(4-methylphenyl)ethyl]urea

1-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-[2-hydroxy-1-(4-methylphenyl)ethyl]urea (PubChem CID 170581058) has the molecular formula C21H29N5O4 and a molecular weight of 415.49 g/mol. Its IUPAC name is 1-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-[2-hydroxy-1-(4-methylphenyl)ethyl]urea.

Molecular Properties

Compound Name1-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-[2-hydroxy-1-(4-methylphenyl)ethyl]urea
PubChem CID170581058
Molecular FormulaC21H29N5O4
Molecular Weight415.49 g/mol
Exact Mass415.22
IUPAC Name1-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-[2-hydroxy-1-(4-methylphenyl)ethyl]urea
SMILESCc1ccc(C(CO)NC(=O)Nc2cnn(CC(=O)N3CC(C)OC(C)C3)c2)cc1
InChIInChI=1S/C21H29N5O4/c1-14-4-6-17(7-5-14)19(13-27)24-21(29)23-18-8-22-26(11-18)12-20(28)25-9-15(2)30-16(3)10-25/h4-8,11,15-16,19,27H,9-10,12-13H2,1-3H3,(H2,23,24,29)
InChIKeyCQWBFHARJVQEEQ-UHFFFAOYSA-N
XLogP1.68
TPSA108.72 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-(2-phenylbutyl)urea
CID 146127438
1-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]pyrazol-4-yl]-3-[(1S)-2,2-dimethyl-1-thiophen-2-ylpropyl]urea
CID 98768508
(2S)-2-amino-N-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-methylbutanamide
CID 119333433
N-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-1,2-oxazole-3-carboxamide
CID 136527820
N-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]pyrazol-4-yl]-2-methyl-1,3-thiazole-5-carboxamide
CID 96509334
2-amino-N-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]benzamide
CID 119945711
1-amino-N-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]cyclohexane-1-carboxamide
CID 119333431
2-amino-N-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-methylpentanamide;hydrochloride
CID 119800873
N-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]piperidine-4-carboxamide;hydrochloride
CID 119333412
N-[1-[2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2-oxoethyl]pyrazol-4-yl]cyclohexene-1-carboxamide
CID 124572592
2-amino-N-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-2-phenylpropanamide;hydrochloride
CID 120593181
2-[4-[(2-cyclopropylpyrimidin-4-yl)amino]pyrazol-1-yl]-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 127365472

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-[2-hydroxy-1-(4-methylphenyl)ethyl]urea?
The IUPAC name of 1-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-[2-hydroxy-1-(4-methylphenyl)ethyl]urea (CID 170581058) is 1-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-[2-hydroxy-1-(4-methylphenyl)ethyl]urea.
What is the SMILES notation for 1-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-[2-hydroxy-1-(4-methylphenyl)ethyl]urea?
The canonical SMILES for 1-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-[2-hydroxy-1-(4-methylphenyl)ethyl]urea is Cc1ccc(C(CO)NC(=O)Nc2cnn(CC(=O)N3CC(C)OC(C)C3)c2)cc1.
What is the InChIKey of 1-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-[2-hydroxy-1-(4-methylphenyl)ethyl]urea?
The InChIKey is CQWBFHARJVQEEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O4/c1-14-4-6-17(7-5-14)19(13-27)24-21(29)23-18-8-22-26(11-18)12-20(28)25-9-15(2)30-16(3)10-25/h4-8,11,15-16,19,27H,9-10,12-13H2,1-3H3,(H2,23,24,29).
What are the key properties of 1-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-[2-hydroxy-1-(4-methylphenyl)ethyl]urea?
1-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-[2-hydroxy-1-(4-methylphenyl)ethyl]urea has a molecular weight of 415.49 g/mol, XLogP of 1.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl]pyrazol-4-yl]-3-[2-hydroxy-1-(4-methylphenyl)ethyl]urea is sourced from PubChem (CID 170581058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).