1-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)urea

C12H12F2N4O2 — CID 95130185

IUPAC1-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)urea
SMILESO=C(NC[C@H](O)c1ccc(F)c(F)c1)Nc1cn[nH]c1
InChIInChI=1S/C12H12F2N4O2/c13-9-2-1-7(3-10(9)14)11(19)6-15-12(20)18-8-4-16-17-5-8/h1-5,11,19H,6H2,(H,16,17)(H2,15,18,20)/t11-/m0/s1
InChIKeyFXEXRRXRFFUHHX-NSHDSACASA-N
MW282.25 g/mol
LogP1.54
Rot. Bonds4

About 1-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)urea

1-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)urea (PubChem CID 95130185) has the molecular formula C12H12F2N4O2 and a molecular weight of 282.25 g/mol. Its IUPAC name is 1-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)urea.

Molecular Properties

Compound Name1-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)urea
PubChem CID95130185
Molecular FormulaC12H12F2N4O2
Molecular Weight282.25 g/mol
Exact Mass282.09
IUPAC Name1-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)urea
SMILESO=C(NC[C@H](O)c1ccc(F)c(F)c1)Nc1cn[nH]c1
InChIInChI=1S/C12H12F2N4O2/c13-9-2-1-7(3-10(9)14)11(19)6-15-12(20)18-8-4-16-17-5-8/h1-5,11,19H,6H2,(H,16,17)(H2,15,18,20)/t11-/m0/s1
InChIKeyFXEXRRXRFFUHHX-NSHDSACASA-N
XLogP1.54
TPSA90.04 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.25
LogP ≤ 51.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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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-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-3-(1H-pyrazol-4-yl)urea
CID 94773819
1-(3,4-dichlorophenyl)-3-[2-(3,4-difluorophenyl)-2-hydroxyethyl]urea
CID 42959006
1-(2,2-difluoroethyl)-3-(1H-pyrazol-4-yl)urea
CID 130991878
1-(5-chloro-2-methylphenyl)-3-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]urea
CID 51944865
1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea
CID 97076664
1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-5-ylmethyl)urea
CID 71893121
2-phenyl-3-(1H-pyrazol-4-ylcarbamoylamino)propanoic acid
CID 62877454
1-[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(2,4-dimethylphenyl)urea
CID 51983472
ethyl 2-[6-[[(2S)-2-(3,4-difluorophenyl)-2-hydroxyethyl]carbamoylamino]indazol-1-yl]acetate
CID 95153712
1-[2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-[1-(2-methylpropyl)indol-5-yl]urea
CID 51134217
1-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3-(1H-pyrazol-4-yl)urea
CID 47246815

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)urea?
The IUPAC name of 1-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)urea (CID 95130185) is 1-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)urea.
What is the SMILES notation for 1-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)urea?
The canonical SMILES for 1-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)urea is O=C(NC[C@H](O)c1ccc(F)c(F)c1)Nc1cn[nH]c1.
What is the InChIKey of 1-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)urea?
The InChIKey is FXEXRRXRFFUHHX-NSHDSACASA-N. The full InChI is InChI=1S/C12H12F2N4O2/c13-9-2-1-7(3-10(9)14)11(19)6-15-12(20)18-8-4-16-17-5-8/h1-5,11,19H,6H2,(H,16,17)(H2,15,18,20)/t11-/m0/s1.
What are the key properties of 1-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)urea?
1-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)urea has a molecular weight of 282.25 g/mol, XLogP of 1.54, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(3,4-difluorophenyl)-2-hydroxyethyl]-3-(1H-pyrazol-4-yl)urea is sourced from PubChem (CID 95130185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).