1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-cyclohexylurea

C14H23BrN4O — CID 17026437

IUPAC1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-cyclohexylurea
SMILESCc1nn(CCNC(=O)NC2CCCCC2)c(C)c1Br
InChIInChI=1S/C14H23BrN4O/c1-10-13(15)11(2)19(18-10)9-8-16-14(20)17-12-6-4-3-5-7-12/h12H,3-9H2,1-2H3,(H2,16,17,20)
InChIKeySKQVEPIGNXLUBF-UHFFFAOYSA-N
MW343.27 g/mol
LogP2.89
Rot. Bonds4

About 1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-cyclohexylurea

1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-cyclohexylurea (PubChem CID 17026437) has the molecular formula C14H23BrN4O and a molecular weight of 343.27 g/mol. Its IUPAC name is 1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-cyclohexylurea.

Molecular Properties

Compound Name1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-cyclohexylurea
PubChem CID17026437
Molecular FormulaC14H23BrN4O
Molecular Weight343.27 g/mol
Exact Mass342.11
IUPAC Name1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-cyclohexylurea
SMILESCc1nn(CCNC(=O)NC2CCCCC2)c(C)c1Br
InChIInChI=1S/C14H23BrN4O/c1-10-13(15)11(2)19(18-10)9-8-16-14(20)17-12-6-4-3-5-7-12/h12H,3-9H2,1-2H3,(H2,16,17,20)
InChIKeySKQVEPIGNXLUBF-UHFFFAOYSA-N
XLogP2.89
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-cyclohexylurea?
The IUPAC name of 1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-cyclohexylurea (CID 17026437) is 1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-cyclohexylurea.
What is the SMILES notation for 1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-cyclohexylurea?
The canonical SMILES for 1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-cyclohexylurea is Cc1nn(CCNC(=O)NC2CCCCC2)c(C)c1Br.
What is the InChIKey of 1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-cyclohexylurea?
The InChIKey is SKQVEPIGNXLUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN4O/c1-10-13(15)11(2)19(18-10)9-8-16-14(20)17-12-6-4-3-5-7-12/h12H,3-9H2,1-2H3,(H2,16,17,20).
What are the key properties of 1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-cyclohexylurea?
1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-cyclohexylurea has a molecular weight of 343.27 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-3,5-dimethylpyrazol-1-yl)ethyl]-3-cyclohexylurea is sourced from PubChem (CID 17026437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).