1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea

C20H24N4O2S — CID 122244568

IUPAC1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)NCCn2nc(C)c(-c3cccs3)c2C)cc1
InChIInChI=1S/C20H24N4O2S/c1-14-19(18-5-4-12-27-18)15(2)24(23-14)11-10-21-20(25)22-13-16-6-8-17(26-3)9-7-16/h4-9,12H,10-11,13H2,1-3H3,(H2,21,22,25)
InChIKeyQFBBNWZBQHUUKT-UHFFFAOYSA-N
MW384.51 g/mol
LogP3.74
Rot. Bonds7

About 1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea

1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea (PubChem CID 122244568) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is 1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea
PubChem CID122244568
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea
SMILESCOc1ccc(CNC(=O)NCCn2nc(C)c(-c3cccs3)c2C)cc1
InChIInChI=1S/C20H24N4O2S/c1-14-19(18-5-4-12-27-18)15(2)24(23-14)11-10-21-20(25)22-13-16-6-8-17(26-3)9-7-16/h4-9,12H,10-11,13H2,1-3H3,(H2,21,22,25)
InChIKeyQFBBNWZBQHUUKT-UHFFFAOYSA-N
XLogP3.74
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-thiophen-2-ylurea
CID 122244565
1-[2-(4-methoxyphenyl)ethyl]-3-[2-(5-methyl-3-thiophen-2-ylpyrazol-1-yl)ethyl]urea
CID 121169901
1-[(4-methoxyphenyl)methyl]-3-[(4-methyl-2-thiophen-2-yl-1,3-thiazol-5-yl)methyl]urea
CID 90546957
2-(2,4-difluorophenyl)-N-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]acetamide
CID 122244550
N-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 122244555
1-(3-hydroxy-3-thiophen-2-ylpropyl)-3-[(4-methoxyphenyl)methyl]urea
CID 90524306
1-[2-(3-cyclopropyl-6-oxopyridazin-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 122278178
1-[2-[3-(4-fluorophenyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]ethyl]-3-[(4-methoxyphenyl)methyl]urea
CID 121078039
N-[(4-methoxyphenyl)methyl]-2-(2-oxo-5-thiophen-2-yl-1,3,4-oxadiazol-3-yl)acetamide
CID 26550291
(2S)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]propanamide
CID 2479588
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 2586519
1-[(4-methoxyphenyl)methyl]-3-propylurea
CID 41355184

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea?
The IUPAC name of 1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea (CID 122244568) is 1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea is COc1ccc(CNC(=O)NCCn2nc(C)c(-c3cccs3)c2C)cc1.
What is the InChIKey of 1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea?
The InChIKey is QFBBNWZBQHUUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-14-19(18-5-4-12-27-18)15(2)24(23-14)11-10-21-20(25)22-13-16-6-8-17(26-3)9-7-16/h4-9,12H,10-11,13H2,1-3H3,(H2,21,22,25).
What are the key properties of 1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea?
1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea has a molecular weight of 384.51 g/mol, XLogP of 3.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethyl-4-thiophen-2-ylpyrazol-1-yl)ethyl]-3-[(4-methoxyphenyl)methyl]urea is sourced from PubChem (CID 122244568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).