4-[4-(2-bromoethyl)pyrazol-1-yl]pyrimidine

C9H9BrN4 — CID 130540923

IUPAC4-[4-(2-bromoethyl)pyrazol-1-yl]pyrimidine
SMILESBrCCc1cnn(-c2ccncn2)c1
InChIInChI=1S/C9H9BrN4/c10-3-1-8-5-13-14(6-8)9-2-4-11-7-12-9/h2,4-7H,1,3H2
InChIKeyCLKYFZNSVQPUKJ-UHFFFAOYSA-N
MW253.10 g/mol
LogP1.60
Rot. Bonds3

About 4-[4-(2-bromoethyl)pyrazol-1-yl]pyrimidine

4-[4-(2-bromoethyl)pyrazol-1-yl]pyrimidine (PubChem CID 130540923) has the molecular formula C9H9BrN4 and a molecular weight of 253.10 g/mol. Its IUPAC name is 4-[4-(2-bromoethyl)pyrazol-1-yl]pyrimidine.

Molecular Properties

Compound Name4-[4-(2-bromoethyl)pyrazol-1-yl]pyrimidine
PubChem CID130540923
Molecular FormulaC9H9BrN4
Molecular Weight253.10 g/mol
Exact Mass252.00
IUPAC Name4-[4-(2-bromoethyl)pyrazol-1-yl]pyrimidine
SMILESBrCCc1cnn(-c2ccncn2)c1
InChIInChI=1S/C9H9BrN4/c10-3-1-8-5-13-14(6-8)9-2-4-11-7-12-9/h2,4-7H,1,3H2
InChIKeyCLKYFZNSVQPUKJ-UHFFFAOYSA-N
XLogP1.60
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.10
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-(3-chloropropyl)pyrazol-1-yl]pyridine
CID 62718920
3-(1-pyrazin-2-ylpyrazol-4-yl)propanoic acid
CID 122241022
4-(2-bromoethyl)-1-methylpyrazole
CID 54593836
5-(bromomethyl)-2-(4-ethylpyrazol-1-yl)pyridine
CID 164655777
4-(triazol-2-yl)pyrimidine
CID 46210360
2-[1-(5-fluoro-2-pyridinyl)pyrazol-4-yl]ethanol
CID 50970819
bis(1-pyrimidin-4-yltriazol-4-yl)methanone
CID 150797462
(1-pyridin-4-ylpyrazol-4-yl)methanamine
CID 20983373
3-[1-(5-bromo-2-pyridinyl)pyrazol-4-yl]-N-ethylpropan-1-amine
CID 65349761
3-(5-amino-1-pyrimidin-4-ylpyrazol-4-yl)propan-1-ol
CID 79816597
2-methyl-N-[3-(1-pyridin-2-ylpyrazol-4-yl)propyl]propan-1-amine
CID 55111261
[1-(5-fluoro-2-pyridinyl)pyrazol-4-yl]methanol
CID 118020276

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-bromoethyl)pyrazol-1-yl]pyrimidine?
The IUPAC name of 4-[4-(2-bromoethyl)pyrazol-1-yl]pyrimidine (CID 130540923) is 4-[4-(2-bromoethyl)pyrazol-1-yl]pyrimidine.
What is the SMILES notation for 4-[4-(2-bromoethyl)pyrazol-1-yl]pyrimidine?
The canonical SMILES for 4-[4-(2-bromoethyl)pyrazol-1-yl]pyrimidine is BrCCc1cnn(-c2ccncn2)c1.
What is the InChIKey of 4-[4-(2-bromoethyl)pyrazol-1-yl]pyrimidine?
The InChIKey is CLKYFZNSVQPUKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN4/c10-3-1-8-5-13-14(6-8)9-2-4-11-7-12-9/h2,4-7H,1,3H2.
What are the key properties of 4-[4-(2-bromoethyl)pyrazol-1-yl]pyrimidine?
4-[4-(2-bromoethyl)pyrazol-1-yl]pyrimidine has a molecular weight of 253.10 g/mol, XLogP of 1.60, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-bromoethyl)pyrazol-1-yl]pyrimidine is sourced from PubChem (CID 130540923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).