1-benzyl-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-(2-hydroxyethyl)urea

C21H24N4O4 — CID 118729138

IUPAC1-benzyl-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-(2-hydroxyethyl)urea
SMILESO=C(Nc1ccc(-c2cn[nH]c2)cc1OCCO)N(CCO)Cc1ccccc1
InChIInChI=1S/C21H24N4O4/c26-9-8-25(15-16-4-2-1-3-5-16)21(28)24-19-7-6-17(18-13-22-23-14-18)12-20(19)29-11-10-27/h1-7,12-14,26-27H,8-11,15H2,(H,22,23)(H,24,28)
InChIKeyWPQHWJHRGINSJT-UHFFFAOYSA-N
MW396.45 g/mol
LogP2.47
Rot. Bonds9

About 1-benzyl-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-(2-hydroxyethyl)urea

1-benzyl-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-(2-hydroxyethyl)urea (PubChem CID 118729138) has the molecular formula C21H24N4O4 and a molecular weight of 396.45 g/mol. Its IUPAC name is 1-benzyl-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-(2-hydroxyethyl)urea.

Molecular Properties

Compound Name1-benzyl-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-(2-hydroxyethyl)urea
PubChem CID118729138
Molecular FormulaC21H24N4O4
Molecular Weight396.45 g/mol
Exact Mass396.18
IUPAC Name1-benzyl-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-(2-hydroxyethyl)urea
SMILESO=C(Nc1ccc(-c2cn[nH]c2)cc1OCCO)N(CCO)Cc1ccccc1
InChIInChI=1S/C21H24N4O4/c26-9-8-25(15-16-4-2-1-3-5-16)21(28)24-19-7-6-17(18-13-22-23-14-18)12-20(19)29-11-10-27/h1-7,12-14,26-27H,8-11,15H2,(H,22,23)(H,24,28)
InChIKeyWPQHWJHRGINSJT-UHFFFAOYSA-N
XLogP2.47
TPSA110.71 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.45
LogP ≤ 52.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-(2-(dimethylamino)ethoxy)-4-(1H-pyrazol-4-yl)phenyl)-2,3-dihydrobenzo[b][1,4]dioxine-2-carboxamide
CID 25093235
N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
CID 25093234
2-(2-(dimethylamino)ethoxy)-4-(1H-pyrazol-4-yl)aniline
CID 25093236
1-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 45380476
1-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-3-[(3-methoxyphenyl)methyl]urea
CID 45380655
1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea
CID 45381939
1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)phenyl]urea
CID 46947635
1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68517263
1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68560854
3-[2-[2-(dimethylamino)ethoxy]-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]-1-methylurea
CID 68562824
1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68563058
3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]urea
CID 68563409

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-(2-hydroxyethyl)urea?
The IUPAC name of 1-benzyl-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-(2-hydroxyethyl)urea (CID 118729138) is 1-benzyl-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-(2-hydroxyethyl)urea.
What is the SMILES notation for 1-benzyl-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-(2-hydroxyethyl)urea?
The canonical SMILES for 1-benzyl-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-(2-hydroxyethyl)urea is O=C(Nc1ccc(-c2cn[nH]c2)cc1OCCO)N(CCO)Cc1ccccc1.
What is the InChIKey of 1-benzyl-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-(2-hydroxyethyl)urea?
The InChIKey is WPQHWJHRGINSJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O4/c26-9-8-25(15-16-4-2-1-3-5-16)21(28)24-19-7-6-17(18-13-22-23-14-18)12-20(19)29-11-10-27/h1-7,12-14,26-27H,8-11,15H2,(H,22,23)(H,24,28).
What are the key properties of 1-benzyl-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-(2-hydroxyethyl)urea?
1-benzyl-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-(2-hydroxyethyl)urea has a molecular weight of 396.45 g/mol, XLogP of 2.47, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-(2-hydroxyethyl)urea is sourced from PubChem (CID 118729138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).