[5-chloro-4-[2-methyl-4-(2-methylpyrazol-3-yl)quinoline-8-carbonyl]-3-pyridinyl]methyl acetate

C23H19ClN4O3 — CID 45267862

IUPAC[5-chloro-4-[2-methyl-4-(2-methylpyrazol-3-yl)quinoline-8-carbonyl]-3-pyridinyl]methyl acetate
SMILESCC(=O)OCc1cncc(Cl)c1C(=O)c1cccc2c(-c3ccnn3C)cc(C)nc12
InChIInChI=1S/C23H19ClN4O3/c1-13-9-18(20-7-8-26-28(20)3)16-5-4-6-17(22(16)27-13)23(30)21-15(12-31-14(2)29)10-25-11-19(21)24/h4-11H,12H2,1-3H3
InChIKeyBGENDLLDJMRBOQ-UHFFFAOYSA-N
MW434.88 g/mol
LogP4.29
Rot. Bonds5

About [5-chloro-4-[2-methyl-4-(2-methylpyrazol-3-yl)quinoline-8-carbonyl]-3-pyridinyl]methyl acetate

[5-chloro-4-[2-methyl-4-(2-methylpyrazol-3-yl)quinoline-8-carbonyl]-3-pyridinyl]methyl acetate (PubChem CID 45267862) has the molecular formula C23H19ClN4O3 and a molecular weight of 434.88 g/mol. Its IUPAC name is [5-chloro-4-[2-methyl-4-(2-methylpyrazol-3-yl)quinoline-8-carbonyl]-3-pyridinyl]methyl acetate.

Molecular Properties

Compound Name[5-chloro-4-[2-methyl-4-(2-methylpyrazol-3-yl)quinoline-8-carbonyl]-3-pyridinyl]methyl acetate
PubChem CID45267862
Molecular FormulaC23H19ClN4O3
Molecular Weight434.88 g/mol
Exact Mass434.11
IUPAC Name[5-chloro-4-[2-methyl-4-(2-methylpyrazol-3-yl)quinoline-8-carbonyl]-3-pyridinyl]methyl acetate
SMILESCC(=O)OCc1cncc(Cl)c1C(=O)c1cccc2c(-c3ccnn3C)cc(C)nc12
InChIInChI=1S/C23H19ClN4O3/c1-13-9-18(20-7-8-26-28(20)3)16-5-4-6-17(22(16)27-13)23(30)21-15(12-31-14(2)29)10-25-11-19(21)24/h4-11H,12H2,1-3H3
InChIKeyBGENDLLDJMRBOQ-UHFFFAOYSA-N
XLogP4.29
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.88
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-chloro-4-[2-methyl-4-(2-methylpyrazol-3-yl)quinoline-8-carbonyl]-3-pyridinyl]methyl acetate?
The IUPAC name of [5-chloro-4-[2-methyl-4-(2-methylpyrazol-3-yl)quinoline-8-carbonyl]-3-pyridinyl]methyl acetate (CID 45267862) is [5-chloro-4-[2-methyl-4-(2-methylpyrazol-3-yl)quinoline-8-carbonyl]-3-pyridinyl]methyl acetate.
What is the SMILES notation for [5-chloro-4-[2-methyl-4-(2-methylpyrazol-3-yl)quinoline-8-carbonyl]-3-pyridinyl]methyl acetate?
The canonical SMILES for [5-chloro-4-[2-methyl-4-(2-methylpyrazol-3-yl)quinoline-8-carbonyl]-3-pyridinyl]methyl acetate is CC(=O)OCc1cncc(Cl)c1C(=O)c1cccc2c(-c3ccnn3C)cc(C)nc12.
What is the InChIKey of [5-chloro-4-[2-methyl-4-(2-methylpyrazol-3-yl)quinoline-8-carbonyl]-3-pyridinyl]methyl acetate?
The InChIKey is BGENDLLDJMRBOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O3/c1-13-9-18(20-7-8-26-28(20)3)16-5-4-6-17(22(16)27-13)23(30)21-15(12-31-14(2)29)10-25-11-19(21)24/h4-11H,12H2,1-3H3.
What are the key properties of [5-chloro-4-[2-methyl-4-(2-methylpyrazol-3-yl)quinoline-8-carbonyl]-3-pyridinyl]methyl acetate?
[5-chloro-4-[2-methyl-4-(2-methylpyrazol-3-yl)quinoline-8-carbonyl]-3-pyridinyl]methyl acetate has a molecular weight of 434.88 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-4-[2-methyl-4-(2-methylpyrazol-3-yl)quinoline-8-carbonyl]-3-pyridinyl]methyl acetate is sourced from PubChem (CID 45267862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).