1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-one

C14H18BrN3O — CID 79098629

IUPAC1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-one
SMILESCCC(=O)c1ccn(Cc2c(Br)c(CC)nn2C)c1
InChIInChI=1S/C14H18BrN3O/c1-4-11-14(15)12(17(3)16-11)9-18-7-6-10(8-18)13(19)5-2/h6-8H,4-5,9H2,1-3H3
InChIKeyPHCXBVUGDYYYNS-UHFFFAOYSA-N
MW324.22 g/mol
LogP3.19
Rot. Bonds5

About 1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-one

1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-one (PubChem CID 79098629) has the molecular formula C14H18BrN3O and a molecular weight of 324.22 g/mol. Its IUPAC name is 1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-one.

Molecular Properties

Compound Name1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-one
PubChem CID79098629
Molecular FormulaC14H18BrN3O
Molecular Weight324.22 g/mol
Exact Mass323.06
IUPAC Name1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-one
SMILESCCC(=O)c1ccn(Cc2c(Br)c(CC)nn2C)c1
InChIInChI=1S/C14H18BrN3O/c1-4-11-14(15)12(17(3)16-11)9-18-7-6-10(8-18)13(19)5-2/h6-8H,4-5,9H2,1-3H3
InChIKeyPHCXBVUGDYYYNS-UHFFFAOYSA-N
XLogP3.19
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.22
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-one?
The IUPAC name of 1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-one (CID 79098629) is 1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-one.
What is the SMILES notation for 1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-one?
The canonical SMILES for 1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-one is CCC(=O)c1ccn(Cc2c(Br)c(CC)nn2C)c1.
What is the InChIKey of 1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-one?
The InChIKey is PHCXBVUGDYYYNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O/c1-4-11-14(15)12(17(3)16-11)9-18-7-6-10(8-18)13(19)5-2/h6-8H,4-5,9H2,1-3H3.
What are the key properties of 1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-one?
1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-one has a molecular weight of 324.22 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]pyrrol-3-yl]propan-1-one is sourced from PubChem (CID 79098629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).