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

C13H13F3N4O3 — CID 94773819

IUPAC1-[(2R)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)urea
SMILESO=C(NC[C@H](O)c1ccc(OC(F)(F)F)cc1)Nc1cn[nH]c1
InChIInChI=1S/C13H13F3N4O3/c14-13(15,16)23-10-3-1-8(2-4-10)11(21)7-17-12(22)20-9-5-18-19-6-9/h1-6,11,21H,7H2,(H,18,19)(H2,17,20,22)/t11-/m0/s1
InChIKeyUAWOBWBCZTWKBX-NSHDSACASA-N
MW330.27 g/mol
LogP2.16
Rot. Bonds5

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

1-[(2R)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)urea (PubChem CID 94773819) has the molecular formula C13H13F3N4O3 and a molecular weight of 330.27 g/mol. Its IUPAC name is 1-[(2R)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[(2R)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)urea
PubChem CID94773819
Molecular FormulaC13H13F3N4O3
Molecular Weight330.27 g/mol
Exact Mass330.09
IUPAC Name1-[(2R)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)urea
SMILESO=C(NC[C@H](O)c1ccc(OC(F)(F)F)cc1)Nc1cn[nH]c1
InChIInChI=1S/C13H13F3N4O3/c14-13(15,16)23-10-3-1-8(2-4-10)11(21)7-17-12(22)20-9-5-18-19-6-9/h1-6,11,21H,7H2,(H,18,19)(H2,17,20,22)/t11-/m0/s1
InChIKeyUAWOBWBCZTWKBX-NSHDSACASA-N
XLogP2.16
TPSA99.27 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.27
LogP ≤ 52.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(1H-pyrazol-4-yl)urea
CID 94174229
1-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)urea
CID 95130185
1-(2,2-difluoroethyl)-3-(1H-pyrazol-4-yl)urea
CID 130991878
1-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(3-methyl-2-pyridinyl)urea
CID 48953077
N-(1H-pyrazol-4-yl)-2-[4-(trifluoromethoxy)phenyl]acetamide
CID 60506630
1-[(2S)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-[(2S)-1-methoxypropan-2-yl]urea
CID 94744564
N-[(2R)-2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-N'-[4-(trifluoromethoxy)phenyl]oxamide
CID 95368340
2-phenyl-3-(1H-pyrazol-4-ylcarbamoylamino)propanoic acid
CID 62877454
2-(4-bromophenyl)-N-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]acetamide
CID 49089872
1-[2-methyl-3-(methylamino)propyl]-3-[4-(trifluoromethoxy)phenyl]urea
CID 115565113
1-[4-(1-hydroxyethyl)phenyl]-3-(1H-pyrazol-4-yl)urea
CID 61341794
1-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-phenylurea
CID 90534946

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)urea?
The IUPAC name of 1-[(2R)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)urea (CID 94773819) is 1-[(2R)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)urea.
What is the SMILES notation for 1-[(2R)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)urea?
The canonical SMILES for 1-[(2R)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)urea is O=C(NC[C@H](O)c1ccc(OC(F)(F)F)cc1)Nc1cn[nH]c1.
What is the InChIKey of 1-[(2R)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)urea?
The InChIKey is UAWOBWBCZTWKBX-NSHDSACASA-N. The full InChI is InChI=1S/C13H13F3N4O3/c14-13(15,16)23-10-3-1-8(2-4-10)11(21)7-17-12(22)20-9-5-18-19-6-9/h1-6,11,21H,7H2,(H,18,19)(H2,17,20,22)/t11-/m0/s1.
What are the key properties of 1-[(2R)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)urea?
1-[(2R)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)urea has a molecular weight of 330.27 g/mol, XLogP of 2.16, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)urea is sourced from PubChem (CID 94773819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).