3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-1-(3-hydroxypropyl)-1-[4-(1H-pyrazol-4-yl)phenyl]urea

C22H26N4O4 — CID 68565245

IUPAC3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-1-(3-hydroxypropyl)-1-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCOc1cccc(C(CO)NC(=O)N(CCCO)c2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C22H26N4O4/c1-30-20-5-2-4-17(12-20)21(15-28)25-22(29)26(10-3-11-27)19-8-6-16(7-9-19)18-13-23-24-14-18/h2,4-9,12-14,21,27-28H,3,10-11,15H2,1H3,(H,23,24)(H,25,29)
InChIKeyWUOOWUNLFLIVKG-UHFFFAOYSA-N
MW410.47 g/mol
LogP2.72
Rot. Bonds9

About 3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-1-(3-hydroxypropyl)-1-[4-(1H-pyrazol-4-yl)phenyl]urea

3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-1-(3-hydroxypropyl)-1-[4-(1H-pyrazol-4-yl)phenyl]urea (PubChem CID 68565245) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is 3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-1-(3-hydroxypropyl)-1-[4-(1H-pyrazol-4-yl)phenyl]urea.

Molecular Properties

Compound Name3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-1-(3-hydroxypropyl)-1-[4-(1H-pyrazol-4-yl)phenyl]urea
PubChem CID68565245
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-1-(3-hydroxypropyl)-1-[4-(1H-pyrazol-4-yl)phenyl]urea
SMILESCOc1cccc(C(CO)NC(=O)N(CCCO)c2ccc(-c3cn[nH]c3)cc2)c1
InChIInChI=1S/C22H26N4O4/c1-30-20-5-2-4-17(12-20)21(15-28)25-22(29)26(10-3-11-27)19-8-6-16(7-9-19)18-13-23-24-14-18/h2,4-9,12-14,21,27-28H,3,10-11,15H2,1H3,(H,23,24)(H,25,29)
InChIKeyWUOOWUNLFLIVKG-UHFFFAOYSA-N
XLogP2.72
TPSA110.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 52.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-1-(3-hydroxypropyl)-1-[4-(1H-pyrazol-4-yl)phenyl]urea?
The IUPAC name of 3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-1-(3-hydroxypropyl)-1-[4-(1H-pyrazol-4-yl)phenyl]urea (CID 68565245) is 3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-1-(3-hydroxypropyl)-1-[4-(1H-pyrazol-4-yl)phenyl]urea.
What is the SMILES notation for 3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-1-(3-hydroxypropyl)-1-[4-(1H-pyrazol-4-yl)phenyl]urea?
The canonical SMILES for 3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-1-(3-hydroxypropyl)-1-[4-(1H-pyrazol-4-yl)phenyl]urea is COc1cccc(C(CO)NC(=O)N(CCCO)c2ccc(-c3cn[nH]c3)cc2)c1.
What is the InChIKey of 3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-1-(3-hydroxypropyl)-1-[4-(1H-pyrazol-4-yl)phenyl]urea?
The InChIKey is WUOOWUNLFLIVKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-30-20-5-2-4-17(12-20)21(15-28)25-22(29)26(10-3-11-27)19-8-6-16(7-9-19)18-13-23-24-14-18/h2,4-9,12-14,21,27-28H,3,10-11,15H2,1H3,(H,23,24)(H,25,29).
What are the key properties of 3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-1-(3-hydroxypropyl)-1-[4-(1H-pyrazol-4-yl)phenyl]urea?
3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-1-(3-hydroxypropyl)-1-[4-(1H-pyrazol-4-yl)phenyl]urea has a molecular weight of 410.47 g/mol, XLogP of 2.72, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-1-(3-methoxyphenyl)ethyl]-1-(3-hydroxypropyl)-1-[4-(1H-pyrazol-4-yl)phenyl]urea is sourced from PubChem (CID 68565245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).