4-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]pyrimidine

C12H14BrN5 — CID 126946968

IUPAC4-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]pyrimidine
SMILESBrc1cnn(C2CCN(Cc3ccncn3)C2)c1
InChIInChI=1S/C12H14BrN5/c13-10-5-16-18(6-10)12-2-4-17(8-12)7-11-1-3-14-9-15-11/h1,3,5-6,9,12H,2,4,7-8H2
InChIKeyQYTJFWIGBDHTMY-UHFFFAOYSA-N
MW308.18 g/mol
LogP1.88
Rot. Bonds3

About 4-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]pyrimidine

4-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]pyrimidine (PubChem CID 126946968) has the molecular formula C12H14BrN5 and a molecular weight of 308.18 g/mol. Its IUPAC name is 4-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]pyrimidine.

Molecular Properties

Compound Name4-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]pyrimidine
PubChem CID126946968
Molecular FormulaC12H14BrN5
Molecular Weight308.18 g/mol
Exact Mass307.04
IUPAC Name4-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]pyrimidine
SMILESBrc1cnn(C2CCN(Cc3ccncn3)C2)c1
InChIInChI=1S/C12H14BrN5/c13-10-5-16-18(6-10)12-2-4-17(8-12)7-11-1-3-14-9-15-11/h1,3,5-6,9,12H,2,4,7-8H2
InChIKeyQYTJFWIGBDHTMY-UHFFFAOYSA-N
XLogP1.88
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.18
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]-2-methoxypyrimidine
CID 126946963
1-(pyrimidin-4-ylmethyl)pyrrolidin-3-amine
CID 63988082
4-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]-1,2-thiazole
CID 126947018
2-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]-6,8-dihydro-5H-imidazo[2,1-c][1,4]oxazine
CID 126946939
2-[[3-(4-bromopyrazol-1-yl)azetidin-1-yl]methyl]-5-methylpyrazine
CID 126901418
3-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]-5-cyclobutyl-1,2,4-oxadiazole
CID 126946981
3-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]-4,5,6,7-tetrahydro-1H-indazole
CID 126947027
1-[1-[(2-cyclopropylpyrimidin-4-yl)methyl]pyrrolidin-3-yl]pyrazole-4-carbonitrile
CID 126947753
5-bromo-2-[(3-pyrrolidin-1-ylpyrrolidin-1-yl)methyl]pyridine
CID 113234614
3-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
CID 126947130
[3-[[4-(4-bromopyrazol-1-yl)piperidin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120751885
1-[2-[3-(4-bromopyrazol-1-yl)azetidin-1-yl]ethyl]piperidine
CID 126901314

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]pyrimidine?
The IUPAC name of 4-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]pyrimidine (CID 126946968) is 4-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]pyrimidine.
What is the SMILES notation for 4-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]pyrimidine?
The canonical SMILES for 4-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]pyrimidine is Brc1cnn(C2CCN(Cc3ccncn3)C2)c1.
What is the InChIKey of 4-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]pyrimidine?
The InChIKey is QYTJFWIGBDHTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN5/c13-10-5-16-18(6-10)12-2-4-17(8-12)7-11-1-3-14-9-15-11/h1,3,5-6,9,12H,2,4,7-8H2.
What are the key properties of 4-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]pyrimidine?
4-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]pyrimidine has a molecular weight of 308.18 g/mol, XLogP of 1.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(4-bromopyrazol-1-yl)pyrrolidin-1-yl]methyl]pyrimidine is sourced from PubChem (CID 126946968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).