1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea

C16H20BrClN4O2 — CID 35284622

IUPAC1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea
SMILESCOc1ccc(Cl)cc1NC(=O)NCCCn1nc(C)c(Br)c1C
InChIInChI=1S/C16H20BrClN4O2/c1-10-15(17)11(2)22(21-10)8-4-7-19-16(23)20-13-9-12(18)5-6-14(13)24-3/h5-6,9H,4,7-8H2,1-3H3,(H2,19,20,23)
InChIKeyZGAIWTBUMLJFHM-UHFFFAOYSA-N
MW415.72 g/mol
LogP4.14
Rot. Bonds6

About 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea

1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea (PubChem CID 35284622) has the molecular formula C16H20BrClN4O2 and a molecular weight of 415.72 g/mol. Its IUPAC name is 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea.

Molecular Properties

Compound Name1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea
PubChem CID35284622
Molecular FormulaC16H20BrClN4O2
Molecular Weight415.72 g/mol
Exact Mass414.05
IUPAC Name1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea
SMILESCOc1ccc(Cl)cc1NC(=O)NCCCn1nc(C)c(Br)c1C
InChIInChI=1S/C16H20BrClN4O2/c1-10-15(17)11(2)22(21-10)8-4-7-19-16(23)20-13-9-12(18)5-6-14(13)24-3/h5-6,9H,4,7-8H2,1-3H3,(H2,19,20,23)
InChIKeyZGAIWTBUMLJFHM-UHFFFAOYSA-N
XLogP4.14
TPSA68.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.72
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-naphthalen-1-ylurea
CID 17264652
1-(5-chloro-2-methoxyphenyl)-3-[3-(diethylamino)propyl]urea
CID 108875528
1-[3-(4-benzylpiperazin-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 55696937
1-[3-(4-chloro-3,5-dimethylpyrazol-1-yl)propyl]-3-(3-chlorophenyl)urea
CID 17297927
1-[2-(3-bromo-4-methoxyphenyl)ethyl]-3-(5-chloro-2-methoxyphenyl)urea
CID 3669367
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3,5-dimethoxybenzamide
CID 4863020
1-(5-chloro-2-methoxyphenyl)-3-(2-piperidin-1-ylethyl)urea
CID 2225448
1-(5-chloro-2-methoxyphenyl)-3-(2-ethyl-5-methylpyrazol-3-yl)urea
CID 39853453
1-(5-chloro-2-methoxyphenyl)-3-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]urea
CID 22430341
1-(5-chloro-2-methoxyphenyl)-3-(cyanomethyl)urea
CID 108864649
N-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-5-(2,4-dichlorophenyl)-1,2-oxazole-3-carboxamide
CID 19330175
methyl 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]acetate
CID 108875604

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea?
The IUPAC name of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea (CID 35284622) is 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea.
What is the SMILES notation for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea?
The canonical SMILES for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea is COc1ccc(Cl)cc1NC(=O)NCCCn1nc(C)c(Br)c1C.
What is the InChIKey of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea?
The InChIKey is ZGAIWTBUMLJFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrClN4O2/c1-10-15(17)11(2)22(21-10)8-4-7-19-16(23)20-13-9-12(18)5-6-14(13)24-3/h5-6,9H,4,7-8H2,1-3H3,(H2,19,20,23).
What are the key properties of 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea?
1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea has a molecular weight of 415.72 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromo-3,5-dimethylpyrazol-1-yl)propyl]-3-(5-chloro-2-methoxyphenyl)urea is sourced from PubChem (CID 35284622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).