1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-2-yl]ethanone

C14H18ClN3O — CID 79107443

IUPAC1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-2-yl]ethanone
SMILESCCc1nn(CC)c(Cn2cccc2C(C)=O)c1Cl
InChIInChI=1S/C14H18ClN3O/c1-4-11-14(15)13(18(5-2)16-11)9-17-8-6-7-12(17)10(3)19/h6-8H,4-5,9H2,1-3H3
InChIKeyRALVYIJHUHIKMP-UHFFFAOYSA-N
MW279.77 g/mol
LogP3.17
Rot. Bonds5

About 1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-2-yl]ethanone

1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-2-yl]ethanone (PubChem CID 79107443) has the molecular formula C14H18ClN3O and a molecular weight of 279.77 g/mol. Its IUPAC name is 1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-2-yl]ethanone.

Molecular Properties

Compound Name1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-2-yl]ethanone
PubChem CID79107443
Molecular FormulaC14H18ClN3O
Molecular Weight279.77 g/mol
Exact Mass279.11
IUPAC Name1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-2-yl]ethanone
SMILESCCc1nn(CC)c(Cn2cccc2C(C)=O)c1Cl
InChIInChI=1S/C14H18ClN3O/c1-4-11-14(15)13(18(5-2)16-11)9-17-8-6-7-12(17)10(3)19/h6-8H,4-5,9H2,1-3H3
InChIKeyRALVYIJHUHIKMP-UHFFFAOYSA-N
XLogP3.17
TPSA39.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.77
LogP ≤ 53.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-2-yl]ethanone?
The IUPAC name of 1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-2-yl]ethanone (CID 79107443) is 1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-2-yl]ethanone.
What is the SMILES notation for 1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-2-yl]ethanone?
The canonical SMILES for 1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-2-yl]ethanone is CCc1nn(CC)c(Cn2cccc2C(C)=O)c1Cl.
What is the InChIKey of 1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-2-yl]ethanone?
The InChIKey is RALVYIJHUHIKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O/c1-4-11-14(15)13(18(5-2)16-11)9-17-8-6-7-12(17)10(3)19/h6-8H,4-5,9H2,1-3H3.
What are the key properties of 1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-2-yl]ethanone?
1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-2-yl]ethanone has a molecular weight of 279.77 g/mol, XLogP of 3.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chloro-1,3-diethylpyrazol-5-yl)methyl]pyrrol-2-yl]ethanone is sourced from PubChem (CID 79107443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).