1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea

C23H28N4O4 — CID 59151897

IUPAC1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea
SMILESCC(C)(C)c1cc(NC(=O)NCc2ccccc2O)n(-c2cccc(OCCO)c2)n1
InChIInChI=1S/C23H28N4O4/c1-23(2,3)20-14-21(25-22(30)24-15-16-7-4-5-10-19(16)29)27(26-20)17-8-6-9-18(13-17)31-12-11-28/h4-10,13-14,28-29H,11-12,15H2,1-3H3,(H2,24,25,30)
InChIKeyAKKOCTWSYUFFAH-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.57
Rot. Bonds7

About 1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea

1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea (PubChem CID 59151897) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea
PubChem CID59151897
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea
SMILESCC(C)(C)c1cc(NC(=O)NCc2ccccc2O)n(-c2cccc(OCCO)c2)n1
InChIInChI=1S/C23H28N4O4/c1-23(2,3)20-14-21(25-22(30)24-15-16-7-4-5-10-19(16)29)27(26-20)17-8-6-9-18(13-17)31-12-11-28/h4-10,13-14,28-29H,11-12,15H2,1-3H3,(H2,24,25,30)
InChIKeyAKKOCTWSYUFFAH-UHFFFAOYSA-N
XLogP3.57
TPSA108.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 3-[4-[[2-[[[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-4-methylbenzoate
CID 69077119
1-[3-tert-butyl-1-(3-methylphenyl)pyrazol-5-yl]-3-(2-hydroxyethyl)urea
CID 48741757
3-[4-[[2-[[[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]carbamoylamino]methyl]phenyl]methoxy]-3-chloro-6-methyl-2-oxo-1-pyridinyl]-N-(2,3-dihydroxypropyl)-4-methylbenzamide
CID 24875421
2-[3-[3-tert-butyl-5-(naphthalen-1-ylcarbamoylamino)pyrazol-1-yl]phenoxy]acetic acid
CID 58842920
1-[3-tert-butyl-1-[3-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]pyrazol-5-yl]-3-naphthalen-1-ylurea
CID 18449824
1-[3-tert-butyl-1-[3-[2-(dimethylamino)ethoxy]phenyl]pyrazol-5-yl]-3-[[2-[[3-(5-fluoro-2-hydroxyphenyl)-[1,2,4]triazolo[4,3-a]pyridin-6-yl]sulfanyl]phenyl]methyl]urea
CID 135800148
methyl 3-[3-tert-butyl-5-[[2-(2-chloropyrimidin-4-yl)oxyphenyl]methylcarbamoylamino]pyrazol-1-yl]benzoate
CID 59151912
1-[3-tert-butyl-1-(3-methylsulfanylphenyl)pyrazol-5-yl]-3-[[2-(2-chloropyrimidin-4-yl)oxyphenyl]methyl]urea
CID 59151981
1-[3-tert-butyl-1-[3-(3-hydroxypropoxy)phenyl]pyrazol-5-yl]-3-[2-fluoro-4-[(2-methyl-4-pyridinyl)oxy]phenyl]urea
CID 11606236
1-[3-tert-butyl-1-(3-methoxyphenyl)pyrazol-5-yl]-3-[[2-[[5-ethyl-1-[(4-methoxyphenyl)methyl]-6-oxopyrimidin-4-yl]oxymethyl]phenyl]methyl]urea
CID 24876324
1-(3-tert-butyl-1-phenylpyrazol-5-yl)-3-[[2-(1H-indazol-5-yloxy)phenyl]methyl]urea
CID 141473151
1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[[2-(6-chloro-5-methylpyrimidin-4-yl)oxyphenyl]methyl]urea
CID 59151983

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea?
The IUPAC name of 1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea (CID 59151897) is 1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea.
What is the SMILES notation for 1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea?
The canonical SMILES for 1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea is CC(C)(C)c1cc(NC(=O)NCc2ccccc2O)n(-c2cccc(OCCO)c2)n1.
What is the InChIKey of 1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea?
The InChIKey is AKKOCTWSYUFFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-23(2,3)20-14-21(25-22(30)24-15-16-7-4-5-10-19(16)29)27(26-20)17-8-6-9-18(13-17)31-12-11-28/h4-10,13-14,28-29H,11-12,15H2,1-3H3,(H2,24,25,30).
What are the key properties of 1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea?
1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea has a molecular weight of 424.50 g/mol, XLogP of 3.57, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-tert-butyl-1-[3-(2-hydroxyethoxy)phenyl]pyrazol-5-yl]-3-[(2-hydroxyphenyl)methyl]urea is sourced from PubChem (CID 59151897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).