1-(1-ethylpyrazol-4-yl)-3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]urea

C18H26N6O — CID 47051831

IUPAC1-(1-ethylpyrazol-4-yl)-3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCCn1cc(NC(=O)Nc2ccc(N3CCN(C)CC3)cc2C)cn1
InChIInChI=1S/C18H26N6O/c1-4-24-13-15(12-19-24)20-18(25)21-17-6-5-16(11-14(17)2)23-9-7-22(3)8-10-23/h5-6,11-13H,4,7-10H2,1-3H3,(H2,20,21,25)
InChIKeyMJEWUEKMMBKNON-UHFFFAOYSA-N
MW342.45 g/mol
LogP2.61
Rot. Bonds4

About 1-(1-ethylpyrazol-4-yl)-3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]urea

1-(1-ethylpyrazol-4-yl)-3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]urea (PubChem CID 47051831) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 1-(1-ethylpyrazol-4-yl)-3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]urea.

Molecular Properties

Compound Name1-(1-ethylpyrazol-4-yl)-3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]urea
PubChem CID47051831
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name1-(1-ethylpyrazol-4-yl)-3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]urea
SMILESCCn1cc(NC(=O)Nc2ccc(N3CCN(C)CC3)cc2C)cn1
InChIInChI=1S/C18H26N6O/c1-4-24-13-15(12-19-24)20-18(25)21-17-6-5-16(11-14(17)2)23-9-7-22(3)8-10-23/h5-6,11-13H,4,7-10H2,1-3H3,(H2,20,21,25)
InChIKeyMJEWUEKMMBKNON-UHFFFAOYSA-N
XLogP2.61
TPSA65.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

1-(1-ethylpyrazol-4-yl)-3-(2-methyl-4-pyrrolidin-1-ylphenyl)urea
CID 47051834
1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-phenylurea
CID 36824225
1-benzyl-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrazole-4-carboxamide
CID 46669244
1-(4-cyanophenyl)-3-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]urea
CID 55570624
1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(3-fluorophenyl)urea
CID 48741053
1-[4-(4-ethylpiperazin-1-yl)-2-methylphenyl]-3-(4-nitrophenyl)urea
CID 78786353
3,4-diethoxy-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 36559277
1-(3-aminophenyl)-3-(1-ethylpyrazol-4-yl)urea
CID 43543950
N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]benzamide
CID 18158969
N'-[(2S)-3-methylbutan-2-yl]-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]oxamide
CID 94029173
2-(2-fluorophenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 8025203
1-ethyl-3-(1-ethylpyrazol-4-yl)urea
CID 115581870

Frequently Asked Questions

What is the IUPAC name of 1-(1-ethylpyrazol-4-yl)-3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]urea?
The IUPAC name of 1-(1-ethylpyrazol-4-yl)-3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]urea (CID 47051831) is 1-(1-ethylpyrazol-4-yl)-3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]urea.
What is the SMILES notation for 1-(1-ethylpyrazol-4-yl)-3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]urea?
The canonical SMILES for 1-(1-ethylpyrazol-4-yl)-3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]urea is CCn1cc(NC(=O)Nc2ccc(N3CCN(C)CC3)cc2C)cn1.
What is the InChIKey of 1-(1-ethylpyrazol-4-yl)-3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]urea?
The InChIKey is MJEWUEKMMBKNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-4-24-13-15(12-19-24)20-18(25)21-17-6-5-16(11-14(17)2)23-9-7-22(3)8-10-23/h5-6,11-13H,4,7-10H2,1-3H3,(H2,20,21,25).
What are the key properties of 1-(1-ethylpyrazol-4-yl)-3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]urea?
1-(1-ethylpyrazol-4-yl)-3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]urea has a molecular weight of 342.45 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-ethylpyrazol-4-yl)-3-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]urea is sourced from PubChem (CID 47051831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).