1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-pyrazol-4-yl)ethyl]urea

C16H22N4O3 — CID 126427016

IUPAC1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-pyrazol-4-yl)ethyl]urea
SMILESCCN(C[C@@H](O)c1cccc(O)c1)C(=O)NCCc1cn[nH]c1
InChIInChI=1S/C16H22N4O3/c1-2-20(11-15(22)13-4-3-5-14(21)8-13)16(23)17-7-6-12-9-18-19-10-12/h3-5,8-10,15,21-22H,2,6-7,11H2,1H3,(H,17,23)(H,18,19)/t15-/m1/s1
InChIKeyRWWTYWLHJLMOLZ-OAHLLOKOSA-N
MW318.38 g/mol
LogP1.42
Rot. Bonds7

About 1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-pyrazol-4-yl)ethyl]urea

1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-pyrazol-4-yl)ethyl]urea (PubChem CID 126427016) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-pyrazol-4-yl)ethyl]urea.

Molecular Properties

Compound Name1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-pyrazol-4-yl)ethyl]urea
PubChem CID126427016
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-pyrazol-4-yl)ethyl]urea
SMILESCCN(C[C@@H](O)c1cccc(O)c1)C(=O)NCCc1cn[nH]c1
InChIInChI=1S/C16H22N4O3/c1-2-20(11-15(22)13-4-3-5-14(21)8-13)16(23)17-7-6-12-9-18-19-10-12/h3-5,8-10,15,21-22H,2,6-7,11H2,1H3,(H,17,23)(H,18,19)/t15-/m1/s1
InChIKeyRWWTYWLHJLMOLZ-OAHLLOKOSA-N
XLogP1.42
TPSA101.48 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-imidazol-5-yl)ethyl]urea
CID 126439923
1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]urea
CID 126449441
1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[(5-methylpyrazin-2-yl)methyl]urea
CID 126443994
1-ethyl-1-[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[(1-propan-2-ylcyclopropyl)methyl]urea
CID 125448091
3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]propanamide
CID 74241711
N-ethyl-5-(3-fluorophenyl)-N-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-1H-pyrazole-4-carboxamide
CID 97132375
N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-2-methyl-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 166386141
N,2-diethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-methyl-1,3-oxazole-5-carboxamide
CID 77088649
2-(dimethylamino)-N-ethyl-N-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]-4-methylpyrimidine-5-carboxamide
CID 72839360
N-[2-(1H-pyrazol-4-yl)ethyl]acetamide
CID 126809556
[1-[ethyl-[2-hydroxy-2-(3-hydroxyphenyl)ethyl]carbamoyl]oxy-2-methylpropyl] 3-amino-2-methylpropanoate
CID 146488963
3-[ethyl-[2-(3-methylphenyl)ethylcarbamoyl]amino]-2-methylpropanoic acid
CID 62851250

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-pyrazol-4-yl)ethyl]urea?
The IUPAC name of 1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-pyrazol-4-yl)ethyl]urea (CID 126427016) is 1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-pyrazol-4-yl)ethyl]urea.
What is the SMILES notation for 1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-pyrazol-4-yl)ethyl]urea?
The canonical SMILES for 1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-pyrazol-4-yl)ethyl]urea is CCN(C[C@@H](O)c1cccc(O)c1)C(=O)NCCc1cn[nH]c1.
What is the InChIKey of 1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-pyrazol-4-yl)ethyl]urea?
The InChIKey is RWWTYWLHJLMOLZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-2-20(11-15(22)13-4-3-5-14(21)8-13)16(23)17-7-6-12-9-18-19-10-12/h3-5,8-10,15,21-22H,2,6-7,11H2,1H3,(H,17,23)(H,18,19)/t15-/m1/s1.
What are the key properties of 1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-pyrazol-4-yl)ethyl]urea?
1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-pyrazol-4-yl)ethyl]urea has a molecular weight of 318.38 g/mol, XLogP of 1.42, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-1-[(2S)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-3-[2-(1H-pyrazol-4-yl)ethyl]urea is sourced from PubChem (CID 126427016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).