1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-pyrazol-1-ylphenyl)urea

C21H19FN4O2 — CID 166532876

IUPAC1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-pyrazol-1-ylphenyl)urea
SMILESCc1c([C@H](C)NC(=O)Nc2ccc(-n3cccn3)cc2)oc2ccc(F)cc12
InChIInChI=1S/C21H19FN4O2/c1-13-18-12-15(22)4-9-19(18)28-20(13)14(2)24-21(27)25-16-5-7-17(8-6-16)26-11-3-10-23-26/h3-12,14H,1-2H3,(H2,24,25,27)/t14-/m0/s1
InChIKeyYLRDBLLZEQRZFE-AWEZNQCLSA-N
MW378.41 g/mol
LogP4.95
Rot. Bonds4

About 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-pyrazol-1-ylphenyl)urea

1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-pyrazol-1-ylphenyl)urea (PubChem CID 166532876) has the molecular formula C21H19FN4O2 and a molecular weight of 378.41 g/mol. Its IUPAC name is 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-pyrazol-1-ylphenyl)urea.

Molecular Properties

Compound Name1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-pyrazol-1-ylphenyl)urea
PubChem CID166532876
Molecular FormulaC21H19FN4O2
Molecular Weight378.41 g/mol
Exact Mass378.15
IUPAC Name1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-pyrazol-1-ylphenyl)urea
SMILESCc1c([C@H](C)NC(=O)Nc2ccc(-n3cccn3)cc2)oc2ccc(F)cc12
InChIInChI=1S/C21H19FN4O2/c1-13-18-12-15(22)4-9-19(18)28-20(13)14(2)24-21(27)25-16-5-7-17(8-6-16)26-11-3-10-23-26/h3-12,14H,1-2H3,(H2,24,25,27)/t14-/m0/s1
InChIKeyYLRDBLLZEQRZFE-AWEZNQCLSA-N
XLogP4.95
TPSA72.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-pyrazol-1-ylphenyl)urea
CID 112838345
1-(2-aminopyrimidin-5-yl)-3-[(1R)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea
CID 166531837
1-propan-2-yl-3-(4-pyrazol-1-ylphenyl)urea
CID 110748862
3-[[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]carbamoylamino]propanamide
CID 95325813
1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-imidazo[1,2-a]pyrimidin-6-ylurea
CID 166531972
N-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]azetidine-1-carboxamide
CID 95333207
N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[3-(2-methylpropanoylamino)phenyl]oxamide
CID 86881184
1-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-[2-(methylamino)pyrimidin-5-yl]urea
CID 166532792
N-[5-[[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]carbamoylamino]pyrimidin-2-yl]acetamide
CID 166532288
N'-[1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]oxamide
CID 86881173
1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)-2-methylpropyl]-3-(1-oxo-2,3-dihydroisoindol-5-yl)urea
CID 166532367
1-(2-chloropyrimidin-5-yl)-3-[(1R)-2,2,2-trifluoro-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]urea
CID 166532211

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-pyrazol-1-ylphenyl)urea?
The IUPAC name of 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-pyrazol-1-ylphenyl)urea (CID 166532876) is 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-pyrazol-1-ylphenyl)urea.
What is the SMILES notation for 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-pyrazol-1-ylphenyl)urea?
The canonical SMILES for 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-pyrazol-1-ylphenyl)urea is Cc1c([C@H](C)NC(=O)Nc2ccc(-n3cccn3)cc2)oc2ccc(F)cc12.
What is the InChIKey of 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-pyrazol-1-ylphenyl)urea?
The InChIKey is YLRDBLLZEQRZFE-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H19FN4O2/c1-13-18-12-15(22)4-9-19(18)28-20(13)14(2)24-21(27)25-16-5-7-17(8-6-16)26-11-3-10-23-26/h3-12,14H,1-2H3,(H2,24,25,27)/t14-/m0/s1.
What are the key properties of 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-pyrazol-1-ylphenyl)urea?
1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-pyrazol-1-ylphenyl)urea has a molecular weight of 378.41 g/mol, XLogP of 4.95, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(5-fluoro-3-methyl-1-benzofuran-2-yl)ethyl]-3-(4-pyrazol-1-ylphenyl)urea is sourced from PubChem (CID 166532876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).