2-[1-(5-bromopyrimidin-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone

C14H16BrN5O — CID 75397564

IUPAC2-[1-(5-bromopyrimidin-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
SMILESCn1cc(C(=O)CC2CCCN2c2ncc(Br)cn2)cn1
InChIInChI=1S/C14H16BrN5O/c1-19-9-10(6-18-19)13(21)5-12-3-2-4-20(12)14-16-7-11(15)8-17-14/h6-9,12H,2-5H2,1H3
InChIKeyNCZIOIJUKKJMQZ-UHFFFAOYSA-N
MW350.22 g/mol
LogP2.21
Rot. Bonds4

About 2-[1-(5-bromopyrimidin-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone

2-[1-(5-bromopyrimidin-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone (PubChem CID 75397564) has the molecular formula C14H16BrN5O and a molecular weight of 350.22 g/mol. Its IUPAC name is 2-[1-(5-bromopyrimidin-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone.

Molecular Properties

Compound Name2-[1-(5-bromopyrimidin-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
PubChem CID75397564
Molecular FormulaC14H16BrN5O
Molecular Weight350.22 g/mol
Exact Mass349.05
IUPAC Name2-[1-(5-bromopyrimidin-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone
SMILESCn1cc(C(=O)CC2CCCN2c2ncc(Br)cn2)cn1
InChIInChI=1S/C14H16BrN5O/c1-19-9-10(6-18-19)13(21)5-12-3-2-4-20(12)14-16-7-11(15)8-17-14/h6-9,12H,2-5H2,1H3
InChIKeyNCZIOIJUKKJMQZ-UHFFFAOYSA-N
XLogP2.21
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.22
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromopyrimidin-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone?
The IUPAC name of 2-[1-(5-bromopyrimidin-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone (CID 75397564) is 2-[1-(5-bromopyrimidin-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone.
What is the SMILES notation for 2-[1-(5-bromopyrimidin-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone?
The canonical SMILES for 2-[1-(5-bromopyrimidin-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone is Cn1cc(C(=O)CC2CCCN2c2ncc(Br)cn2)cn1.
What is the InChIKey of 2-[1-(5-bromopyrimidin-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone?
The InChIKey is NCZIOIJUKKJMQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN5O/c1-19-9-10(6-18-19)13(21)5-12-3-2-4-20(12)14-16-7-11(15)8-17-14/h6-9,12H,2-5H2,1H3.
What are the key properties of 2-[1-(5-bromopyrimidin-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone?
2-[1-(5-bromopyrimidin-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone has a molecular weight of 350.22 g/mol, XLogP of 2.21, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromopyrimidin-2-yl)pyrrolidin-2-yl]-1-(1-methylpyrazol-4-yl)ethanone is sourced from PubChem (CID 75397564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).