1-(3-ethyl-1-methylpyrazol-5-yl)-3-[2-(hydroxymethyl)-1-benzofuran-5-yl]urea

C16H18N4O3 — CID 126818242

IUPAC1-(3-ethyl-1-methylpyrazol-5-yl)-3-[2-(hydroxymethyl)-1-benzofuran-5-yl]urea
SMILESCCc1cc(NC(=O)Nc2ccc3oc(CO)cc3c2)n(C)n1
InChIInChI=1S/C16H18N4O3/c1-3-11-8-15(20(2)19-11)18-16(22)17-12-4-5-14-10(6-12)7-13(9-21)23-14/h4-8,21H,3,9H2,1-2H3,(H2,17,18,22)
InChIKeyBLCAKOAFVKLXSI-UHFFFAOYSA-N
MW314.35 g/mol
LogP2.87
Rot. Bonds4

About 1-(3-ethyl-1-methylpyrazol-5-yl)-3-[2-(hydroxymethyl)-1-benzofuran-5-yl]urea

1-(3-ethyl-1-methylpyrazol-5-yl)-3-[2-(hydroxymethyl)-1-benzofuran-5-yl]urea (PubChem CID 126818242) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-(3-ethyl-1-methylpyrazol-5-yl)-3-[2-(hydroxymethyl)-1-benzofuran-5-yl]urea.

Molecular Properties

Compound Name1-(3-ethyl-1-methylpyrazol-5-yl)-3-[2-(hydroxymethyl)-1-benzofuran-5-yl]urea
PubChem CID126818242
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name1-(3-ethyl-1-methylpyrazol-5-yl)-3-[2-(hydroxymethyl)-1-benzofuran-5-yl]urea
SMILESCCc1cc(NC(=O)Nc2ccc3oc(CO)cc3c2)n(C)n1
InChIInChI=1S/C16H18N4O3/c1-3-11-8-15(20(2)19-11)18-16(22)17-12-4-5-14-10(6-12)7-13(9-21)23-14/h4-8,21H,3,9H2,1-2H3,(H2,17,18,22)
InChIKeyBLCAKOAFVKLXSI-UHFFFAOYSA-N
XLogP2.87
TPSA92.32 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-(3-ethyl-1-methylpyrazol-5-yl)-3-(1-hydroxybutan-2-yl)urea
CID 111422828
1-(3-ethyl-1-methylpyrazol-5-yl)-3-[(2S)-1-hydroxy-3-phenylpropan-2-yl]urea
CID 99702012
5-[[2-(hydroxymethyl)-1-benzofuran-5-yl]carbamoyl]-6-methylpyridine-3-carboxylic acid
CID 167954859
[5-[(2-carbonochloridoyl-1-benzofuran-5-yl)carbamoylamino]-1-benzofuran-2-yl]methyl hypochlorite
CID 89187918
(2R)-2-amino-N-(3-ethyl-1-methylpyrazol-5-yl)propanamide;hydrochloride
CID 130685991
[5-[2-(methylamino)ethylamino]-1-benzofuran-2-yl]methanol
CID 69144825
5-[(2-carboxy-1-benzofuran-5-yl)carbamoylamino]-1-benzofuran-2-carboxylic acid
CID 71013533
1-(3-ethyl-1-methylpyrazol-5-yl)-3-(2-hydroxy-4-methylpentyl)urea
CID 111453629
1-[4-(aminomethyl)phenyl]-3-(2,5-dimethylpyrazol-3-yl)urea
CID 43133017
N-(2-methyl-1-benzofuran-5-yl)-3-(1,3,5-trimethylpyrazol-4-yl)propanamide
CID 131942160
1-(3-ethyl-1-methylpyrazol-5-yl)-3-[1-(oxan-4-yl)ethyl]urea
CID 138043768
1-[1-(2-ethyl-1,2,4-triazol-3-yl)ethyl]-3-(2-methyl-1-benzofuran-5-yl)urea
CID 72873863

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-1-methylpyrazol-5-yl)-3-[2-(hydroxymethyl)-1-benzofuran-5-yl]urea?
The IUPAC name of 1-(3-ethyl-1-methylpyrazol-5-yl)-3-[2-(hydroxymethyl)-1-benzofuran-5-yl]urea (CID 126818242) is 1-(3-ethyl-1-methylpyrazol-5-yl)-3-[2-(hydroxymethyl)-1-benzofuran-5-yl]urea.
What is the SMILES notation for 1-(3-ethyl-1-methylpyrazol-5-yl)-3-[2-(hydroxymethyl)-1-benzofuran-5-yl]urea?
The canonical SMILES for 1-(3-ethyl-1-methylpyrazol-5-yl)-3-[2-(hydroxymethyl)-1-benzofuran-5-yl]urea is CCc1cc(NC(=O)Nc2ccc3oc(CO)cc3c2)n(C)n1.
What is the InChIKey of 1-(3-ethyl-1-methylpyrazol-5-yl)-3-[2-(hydroxymethyl)-1-benzofuran-5-yl]urea?
The InChIKey is BLCAKOAFVKLXSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-3-11-8-15(20(2)19-11)18-16(22)17-12-4-5-14-10(6-12)7-13(9-21)23-14/h4-8,21H,3,9H2,1-2H3,(H2,17,18,22).
What are the key properties of 1-(3-ethyl-1-methylpyrazol-5-yl)-3-[2-(hydroxymethyl)-1-benzofuran-5-yl]urea?
1-(3-ethyl-1-methylpyrazol-5-yl)-3-[2-(hydroxymethyl)-1-benzofuran-5-yl]urea has a molecular weight of 314.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethyl-1-methylpyrazol-5-yl)-3-[2-(hydroxymethyl)-1-benzofuran-5-yl]urea is sourced from PubChem (CID 126818242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).