1-ethyl-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea

C23H28N4O4 — CID 68562449

IUPAC1-ethyl-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea
SMILESCCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1OCCCO
InChIInChI=1S/C23H28N4O4/c1-3-27(16-17-6-4-7-20(12-17)30-2)23(29)26-21-9-8-18(19-14-24-25-15-19)13-22(21)31-11-5-10-28/h4,6-9,12-15,28H,3,5,10-11,16H2,1-2H3,(H,24,25)(H,26,29)
InChIKeyZKSYNBRXHCLMFB-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.90
Rot. Bonds10

About 1-ethyl-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea

1-ethyl-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea (PubChem CID 68562449) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea
PubChem CID68562449
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Name1-ethyl-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea
SMILESCCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1OCCCO
InChIInChI=1S/C23H28N4O4/c1-3-27(16-17-6-4-7-20(12-17)30-2)23(29)26-21-9-8-18(19-14-24-25-15-19)13-22(21)31-11-5-10-28/h4,6-9,12-15,28H,3,5,10-11,16H2,1-2H3,(H,24,25)(H,26,29)
InChIKeyZKSYNBRXHCLMFB-UHFFFAOYSA-N
XLogP3.90
TPSA99.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]urea
CID 68562576
1-(3-aminopropyl)-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea
CID 68564066
3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-(2-hydroxyethyl)-1-[(3-methoxyphenyl)methyl]urea
CID 68563409
1-ethyl-1-[(3-methoxyphenyl)methyl]-3-[2-(2-morpholin-4-ylethoxy)-4-(1H-pyrazol-4-yl)phenyl]urea
CID 68565165
1-(2-aminoethyl)-3-[2-(2-hydroxyethoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;bis(2,2,2-trifluoroacetic acid)
CID 117077176
1-[2-[[3-hydroxypropyl-[(3-methoxyphenyl)methyl]carbamoyl]amino]-5-(1H-pyrazol-4-yl)phenoxy]cyclopropane-1-carboxamide
CID 68567235
1-[2-(dimethylamino)ethyl]-1-[(3-methoxyphenyl)methyl]-3-[4-(1H-pyrazol-4-yl)phenyl]urea
CID 68563058
1-[2-(dimethylamino)ethyl]-3-[2-(dimethylamino)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea;tris(2,2,2-trifluoroacetic acid)
CID 117077717
1-[(3-methoxyphenyl)methyl]-3-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-1-propan-2-ylurea;2,2,2-trifluoroacetic acid
CID 117077804
1-[(3-fluorophenyl)methyl]-1-(3-hydroxypropyl)-3-[4-(1H-pyrazol-4-yl)-2-pyridin-3-yloxyphenyl]urea
CID 68565530
2-[cyclopentylmethyl-[[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]carbamoyl]amino]acetamide
CID 68568421
N-ethyl-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 67108151

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea?
The IUPAC name of 1-ethyl-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea (CID 68562449) is 1-ethyl-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea.
What is the SMILES notation for 1-ethyl-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea?
The canonical SMILES for 1-ethyl-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea is CCN(Cc1cccc(OC)c1)C(=O)Nc1ccc(-c2cn[nH]c2)cc1OCCCO.
What is the InChIKey of 1-ethyl-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea?
The InChIKey is ZKSYNBRXHCLMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-3-27(16-17-6-4-7-20(12-17)30-2)23(29)26-21-9-8-18(19-14-24-25-15-19)13-22(21)31-11-5-10-28/h4,6-9,12-15,28H,3,5,10-11,16H2,1-2H3,(H,24,25)(H,26,29).
What are the key properties of 1-ethyl-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea?
1-ethyl-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea has a molecular weight of 424.50 g/mol, XLogP of 3.90, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-hydroxypropoxy)-4-(1H-pyrazol-4-yl)phenyl]-1-[(3-methoxyphenyl)methyl]urea is sourced from PubChem (CID 68562449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).