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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Related Compounds

6-(3,5-dimethyl-1H-pyrazol-1-yl)pyridine-3-carboxylic acid
CID 16792904
4-Chloro-1-(4-fluorophenyl)-3-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 155518407
6-[3-Phenyl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxylic acid
CID 139220135
6-[3-(4-Phenylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxylic acid
CID 139220137
5-(4-Fluorophenyl)-1-pyridin-2-ylpyrazole-4-carboxylic acid
CID 59325195
1-(5-Fluoropyridin-2-yl)-3-phenyl-1H-pyrazole-4-carboxylic acid
CID 66679487
2-(3-(4-fluorophenyl)-1H-pyrazol-1-yl)nicotinic acid
CID 67238800
2-(4-Fluoro-3-phenyl-1H-pyrazol-1-yl)nicotinic acid
CID 67239001
6-[3-[[2-Chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7,8,9-hexahydrocycloocta[c]pyrazol-1-yl]pyridine-3-carboxylic acid
CID 122454725
6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrazol-1-yl]pyridine-3-carboxylic acid
CID 122454735
6-[3-[[2-chloro-6-(trifluoromethyl)phenyl]methyl]spiro[5,6,7,8-tetrahydro-4H-cycloocta[c]pyrazole-9,1'-cyclopropane]-1-yl]pyridine-3-carboxylic acid
CID 122454876
6-[3-[[2-Chloro-6-(trifluoromethyl)phenyl]methyl]-4,5,6,7-tetrahydroindazol-1-yl]pyridine-3-carboxylic acid
CID 122454946

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).