[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone

C15H16BrN3O — CID 39891411

IUPAC[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(Cn2cc(Br)cn2)cc1)N1CCCC1
InChIInChI=1S/C15H16BrN3O/c16-14-9-17-19(11-14)10-12-3-5-13(6-4-12)15(20)18-7-1-2-8-18/h3-6,9,11H,1-2,7-8,10H2
InChIKeyBIFKLDVZYWWYJX-UHFFFAOYSA-N
MW334.22 g/mol
LogP2.93
Rot. Bonds3

About [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone

[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 39891411) has the molecular formula C15H16BrN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID39891411
Molecular FormulaC15H16BrN3O
Molecular Weight334.22 g/mol
Exact Mass333.05
IUPAC Name[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(Cn2cc(Br)cn2)cc1)N1CCCC1
InChIInChI=1S/C15H16BrN3O/c16-14-9-17-19(11-14)10-12-3-5-13(6-4-12)15(20)18-7-1-2-8-18/h3-6,9,11H,1-2,7-8,10H2
InChIKeyBIFKLDVZYWWYJX-UHFFFAOYSA-N
XLogP2.93
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone (CID 39891411) is [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(Cn2cc(Br)cn2)cc1)N1CCCC1.
What is the InChIKey of [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is BIFKLDVZYWWYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O/c16-14-9-17-19(11-14)10-12-3-5-13(6-4-12)15(20)18-7-1-2-8-18/h3-6,9,11H,1-2,7-8,10H2.
What are the key properties of [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone?
[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 334.22 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-bromopyrazol-1-yl)methyl]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 39891411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).