1-[3-(4-bromopyrazol-1-yl)propyl]-3-butylurea

C11H19BrN4O — CID 19334000

IUPAC1-[3-(4-bromopyrazol-1-yl)propyl]-3-butylurea
SMILESCCCCNC(=O)NCCCn1cc(Br)cn1
InChIInChI=1S/C11H19BrN4O/c1-2-3-5-13-11(17)14-6-4-7-16-9-10(12)8-15-16/h8-9H,2-7H2,1H3,(H2,13,14,17)
InChIKeyNCLIJGQPOMEENR-UHFFFAOYSA-N
MW303.20 g/mol
LogP2.13
Rot. Bonds7

About 1-[3-(4-bromopyrazol-1-yl)propyl]-3-butylurea

1-[3-(4-bromopyrazol-1-yl)propyl]-3-butylurea (PubChem CID 19334000) has the molecular formula C11H19BrN4O and a molecular weight of 303.20 g/mol. Its IUPAC name is 1-[3-(4-bromopyrazol-1-yl)propyl]-3-butylurea.

Molecular Properties

Compound Name1-[3-(4-bromopyrazol-1-yl)propyl]-3-butylurea
PubChem CID19334000
Molecular FormulaC11H19BrN4O
Molecular Weight303.20 g/mol
Exact Mass302.07
IUPAC Name1-[3-(4-bromopyrazol-1-yl)propyl]-3-butylurea
SMILESCCCCNC(=O)NCCCn1cc(Br)cn1
InChIInChI=1S/C11H19BrN4O/c1-2-3-5-13-11(17)14-6-4-7-16-9-10(12)8-15-16/h8-9H,2-7H2,1H3,(H2,13,14,17)
InChIKeyNCLIJGQPOMEENR-UHFFFAOYSA-N
XLogP2.13
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.20
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromopyrazol-1-yl)-N-[3-(4-bromopyrazol-1-yl)propyl]acetamide
CID 19297618
1-[3-(4-bromopyrazol-1-yl)propyl]-3-(4-butylphenyl)thiourea
CID 17300468
1-[1-[3-(4-bromopyrazol-1-yl)propylamino]-1-oxopropan-2-yl]pyrazole-4-carboxylic acid
CID 19505060
4-(4-bromopyrazol-1-yl)-N-propan-2-ylbutan-1-amine
CID 62441912
N-[3-(4-bromopyrazol-1-yl)propyl]-1-methyl-4-nitropyrazole-3-carboxamide
CID 4769951
1-[3-(4-bromopyrazol-1-yl)propyl]-3-[3-(dimethylamino)propyl]thiourea
CID 19334251
1-butyl-3-(1-methylpyrazol-4-yl)urea
CID 115581879
1-butyl-3-(1-ethylpyrazol-4-yl)urea
CID 47200322
N-[3-(4-bromopyrazol-1-yl)propyl]-4-chloro-1H-pyrazole-5-carboxamide
CID 19295823
benzyl N-[3-(4-bromopyrazol-1-yl)propyl]carbamate
CID 130570425
4-bromo-1-(9-bromononyl)pyrazole
CID 90431241
N-[4-(4-bromopyrazol-1-yl)butyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 122144246

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-butylurea?
The IUPAC name of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-butylurea (CID 19334000) is 1-[3-(4-bromopyrazol-1-yl)propyl]-3-butylurea.
What is the SMILES notation for 1-[3-(4-bromopyrazol-1-yl)propyl]-3-butylurea?
The canonical SMILES for 1-[3-(4-bromopyrazol-1-yl)propyl]-3-butylurea is CCCCNC(=O)NCCCn1cc(Br)cn1.
What is the InChIKey of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-butylurea?
The InChIKey is NCLIJGQPOMEENR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN4O/c1-2-3-5-13-11(17)14-6-4-7-16-9-10(12)8-15-16/h8-9H,2-7H2,1H3,(H2,13,14,17).
What are the key properties of 1-[3-(4-bromopyrazol-1-yl)propyl]-3-butylurea?
1-[3-(4-bromopyrazol-1-yl)propyl]-3-butylurea has a molecular weight of 303.20 g/mol, XLogP of 2.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-bromopyrazol-1-yl)propyl]-3-butylurea is sourced from PubChem (CID 19334000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).