2-[4-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-5-methoxybenzoic acid

C17H15ClN4O3 — CID 90846519

IUPAC2-[4-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-5-methoxybenzoic acid
SMILESCOc1ccc(C2(c3ccc(Cl)nn3)C(C)=NN=C2C)c(C(=O)O)c1
InChIInChI=1S/C17H15ClN4O3/c1-9-17(10(2)20-19-9,14-6-7-15(18)22-21-14)13-5-4-11(25-3)8-12(13)16(23)24/h4-8H,1-3H3,(H,23,24)
InChIKeyCTLDTNUDRMZOPR-UHFFFAOYSA-N
MW358.79 g/mol
LogP2.97
Rot. Bonds4

About 2-[4-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-5-methoxybenzoic acid

2-[4-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-5-methoxybenzoic acid (PubChem CID 90846519) has the molecular formula C17H15ClN4O3 and a molecular weight of 358.79 g/mol. Its IUPAC name is 2-[4-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-5-methoxybenzoic acid.

Molecular Properties

Compound Name2-[4-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-5-methoxybenzoic acid
PubChem CID90846519
Molecular FormulaC17H15ClN4O3
Molecular Weight358.79 g/mol
Exact Mass358.08
IUPAC Name2-[4-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-5-methoxybenzoic acid
SMILESCOc1ccc(C2(c3ccc(Cl)nn3)C(C)=NN=C2C)c(C(=O)O)c1
InChIInChI=1S/C17H15ClN4O3/c1-9-17(10(2)20-19-9,14-6-7-15(18)22-21-14)13-5-4-11(25-3)8-12(13)16(23)24/h4-8H,1-3H3,(H,23,24)
InChIKeyCTLDTNUDRMZOPR-UHFFFAOYSA-N
XLogP2.97
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(6-chloropyridazin-3-yl)amino]-1-(5-methoxy-2-methylphenyl)ethanone
CID 58256255
N-(6-chloropyridazin-3-yl)-2,5-dimethoxybenzamide
CID 115608605
CID 171375610
CID 171375610
2-amino-5-methoxybenzoic acid;hydrochloride
CID 15618229
6-chloro-2-(4-methoxyphenoxy)pyridine-3-carboxylic acid
CID 63376924
2-(2-chloro-5-methoxyphenyl)-2-oxoacetic acid
CID 117305828
2-(3-chloro-5-methylphenyl)-5-methoxybenzoic acid
CID 53226719
(2-chloro-5-methoxyphenyl)-piperidin-1-ylmethanone
CID 164894070
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
2-[(4-chloro-1,3-thiazol-2-yl)oxy]-5-methoxybenzoic acid
CID 83155338
5-methoxy-2-(4-methoxyphenyl)benzoic acid
CID 2060525

Frequently Asked Questions

What is the IUPAC name of 2-[4-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-5-methoxybenzoic acid?
The IUPAC name of 2-[4-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-5-methoxybenzoic acid (CID 90846519) is 2-[4-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-5-methoxybenzoic acid.
What is the SMILES notation for 2-[4-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-5-methoxybenzoic acid?
The canonical SMILES for 2-[4-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-5-methoxybenzoic acid is COc1ccc(C2(c3ccc(Cl)nn3)C(C)=NN=C2C)c(C(=O)O)c1.
What is the InChIKey of 2-[4-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-5-methoxybenzoic acid?
The InChIKey is CTLDTNUDRMZOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3/c1-9-17(10(2)20-19-9,14-6-7-15(18)22-21-14)13-5-4-11(25-3)8-12(13)16(23)24/h4-8H,1-3H3,(H,23,24).
What are the key properties of 2-[4-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-5-methoxybenzoic acid?
2-[4-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-5-methoxybenzoic acid has a molecular weight of 358.79 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-chloropyridazin-3-yl)-3,5-dimethylpyrazol-4-yl]-5-methoxybenzoic acid is sourced from PubChem (CID 90846519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).