1-[(2S)-1-(2-fluorophenyl)propan-2-yl]-3-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea

C17H23FN4O2 — CID 97087853

IUPAC1-[(2S)-1-(2-fluorophenyl)propan-2-yl]-3-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
SMILESC[C@@H](Cc1ccccc1F)NC(=O)NC[C@@](C)(O)c1cnn(C)c1
InChIInChI=1S/C17H23FN4O2/c1-12(8-13-6-4-5-7-15(13)18)21-16(23)19-11-17(2,24)14-9-20-22(3)10-14/h4-7,9-10,12,24H,8,11H2,1-3H3,(H2,19,21,23)/t12-,17+/m0/s1
InChIKeyLAMXPCNIEMGXER-YVEFUNNKSA-N
MW334.40 g/mol
LogP1.70
Rot. Bonds6

About 1-[(2S)-1-(2-fluorophenyl)propan-2-yl]-3-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea

1-[(2S)-1-(2-fluorophenyl)propan-2-yl]-3-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea (PubChem CID 97087853) has the molecular formula C17H23FN4O2 and a molecular weight of 334.40 g/mol. Its IUPAC name is 1-[(2S)-1-(2-fluorophenyl)propan-2-yl]-3-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea.

Molecular Properties

Compound Name1-[(2S)-1-(2-fluorophenyl)propan-2-yl]-3-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
PubChem CID97087853
Molecular FormulaC17H23FN4O2
Molecular Weight334.40 g/mol
Exact Mass334.18
IUPAC Name1-[(2S)-1-(2-fluorophenyl)propan-2-yl]-3-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
SMILESC[C@@H](Cc1ccccc1F)NC(=O)NC[C@@](C)(O)c1cnn(C)c1
InChIInChI=1S/C17H23FN4O2/c1-12(8-13-6-4-5-7-15(13)18)21-16(23)19-11-17(2,24)14-9-20-22(3)10-14/h4-7,9-10,12,24H,8,11H2,1-3H3,(H2,19,21,23)/t12-,17+/m0/s1
InChIKeyLAMXPCNIEMGXER-YVEFUNNKSA-N
XLogP1.70
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2S)-1-(2-fluorophenyl)propan-2-yl]-3-[(2R)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 97087851
1-[cyclopropyl(phenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111457983
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-(2-hydroxyphenyl)acetamide
CID 111458725
1-[1-(2-fluorophenyl)propan-2-yl]-3-(4-hydroxy-2,2-dimethylbutyl)urea
CID 111505160
1-(1-cyclohexylethyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111481813
1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(2,2,4-trimethylpentyl)urea
CID 111927147
1-(dicyclopentylmethyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111458111
1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-prop-2-ynylurea
CID 111457956
2-chloro-6-fluoro-N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]benzamide
CID 111519861
1-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-(2-phenylbutyl)urea
CID 111459062
1-[(4-cyano-2-fluorophenyl)methyl]-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111459097
N-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-2-phenylmethoxypropanamide
CID 111458426

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(2-fluorophenyl)propan-2-yl]-3-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?
The IUPAC name of 1-[(2S)-1-(2-fluorophenyl)propan-2-yl]-3-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea (CID 97087853) is 1-[(2S)-1-(2-fluorophenyl)propan-2-yl]-3-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea.
What is the SMILES notation for 1-[(2S)-1-(2-fluorophenyl)propan-2-yl]-3-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?
The canonical SMILES for 1-[(2S)-1-(2-fluorophenyl)propan-2-yl]-3-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea is C[C@@H](Cc1ccccc1F)NC(=O)NC[C@@](C)(O)c1cnn(C)c1.
What is the InChIKey of 1-[(2S)-1-(2-fluorophenyl)propan-2-yl]-3-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?
The InChIKey is LAMXPCNIEMGXER-YVEFUNNKSA-N. The full InChI is InChI=1S/C17H23FN4O2/c1-12(8-13-6-4-5-7-15(13)18)21-16(23)19-11-17(2,24)14-9-20-22(3)10-14/h4-7,9-10,12,24H,8,11H2,1-3H3,(H2,19,21,23)/t12-,17+/m0/s1.
What are the key properties of 1-[(2S)-1-(2-fluorophenyl)propan-2-yl]-3-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea?
1-[(2S)-1-(2-fluorophenyl)propan-2-yl]-3-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea has a molecular weight of 334.40 g/mol, XLogP of 1.70, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(2-fluorophenyl)propan-2-yl]-3-[(2S)-2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea is sourced from PubChem (CID 97087853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).