1-(4-chloro-3,5-dimethylpyrazol-1-yl)isoquinoline-4-carboxylic acid

C15H12ClN3O2 — CID 106765733

IUPAC1-(4-chloro-3,5-dimethylpyrazol-1-yl)isoquinoline-4-carboxylic acid
SMILESCc1nn(-c2ncc(C(=O)O)c3ccccc23)c(C)c1Cl
InChIInChI=1S/C15H12ClN3O2/c1-8-13(16)9(2)19(18-8)14-11-6-4-3-5-10(11)12(7-17-14)15(20)21/h3-7H,1-2H3,(H,20,21)
InChIKeyMSAAOUXHQVDTRL-UHFFFAOYSA-N
MW301.73 g/mol
LogP3.39
Rot. Bonds2

About 1-(4-chloro-3,5-dimethylpyrazol-1-yl)isoquinoline-4-carboxylic acid

1-(4-chloro-3,5-dimethylpyrazol-1-yl)isoquinoline-4-carboxylic acid (PubChem CID 106765733) has the molecular formula C15H12ClN3O2 and a molecular weight of 301.73 g/mol. Its IUPAC name is 1-(4-chloro-3,5-dimethylpyrazol-1-yl)isoquinoline-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-chloro-3,5-dimethylpyrazol-1-yl)isoquinoline-4-carboxylic acid
PubChem CID106765733
Molecular FormulaC15H12ClN3O2
Molecular Weight301.73 g/mol
Exact Mass301.06
IUPAC Name1-(4-chloro-3,5-dimethylpyrazol-1-yl)isoquinoline-4-carboxylic acid
SMILESCc1nn(-c2ncc(C(=O)O)c3ccccc23)c(C)c1Cl
InChIInChI=1S/C15H12ClN3O2/c1-8-13(16)9(2)19(18-8)14-11-6-4-3-5-10(11)12(7-17-14)15(20)21/h3-7H,1-2H3,(H,20,21)
InChIKeyMSAAOUXHQVDTRL-UHFFFAOYSA-N
XLogP3.39
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-3,5-dimethylpyrazol-1-yl)isoquinoline-4-carboxylic acid?
The IUPAC name of 1-(4-chloro-3,5-dimethylpyrazol-1-yl)isoquinoline-4-carboxylic acid (CID 106765733) is 1-(4-chloro-3,5-dimethylpyrazol-1-yl)isoquinoline-4-carboxylic acid.
What is the SMILES notation for 1-(4-chloro-3,5-dimethylpyrazol-1-yl)isoquinoline-4-carboxylic acid?
The canonical SMILES for 1-(4-chloro-3,5-dimethylpyrazol-1-yl)isoquinoline-4-carboxylic acid is Cc1nn(-c2ncc(C(=O)O)c3ccccc23)c(C)c1Cl.
What is the InChIKey of 1-(4-chloro-3,5-dimethylpyrazol-1-yl)isoquinoline-4-carboxylic acid?
The InChIKey is MSAAOUXHQVDTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2/c1-8-13(16)9(2)19(18-8)14-11-6-4-3-5-10(11)12(7-17-14)15(20)21/h3-7H,1-2H3,(H,20,21).
What are the key properties of 1-(4-chloro-3,5-dimethylpyrazol-1-yl)isoquinoline-4-carboxylic acid?
1-(4-chloro-3,5-dimethylpyrazol-1-yl)isoquinoline-4-carboxylic acid has a molecular weight of 301.73 g/mol, XLogP of 3.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3,5-dimethylpyrazol-1-yl)isoquinoline-4-carboxylic acid is sourced from PubChem (CID 106765733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).