3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzoic acid

C14H15ClN2O3 — CID 4715107

IUPAC3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1Cn1nc(C)c(Cl)c1C
InChIInChI=1S/C14H15ClN2O3/c1-8-13(15)9(2)17(16-8)7-11-6-10(14(18)19)4-5-12(11)20-3/h4-6H,7H2,1-3H3,(H,18,19)
InChIKeyBLSYTCAUWBMMQT-UHFFFAOYSA-N
MW294.74 g/mol
LogP2.91
Rot. Bonds4

About 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzoic acid

3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzoic acid (PubChem CID 4715107) has the molecular formula C14H15ClN2O3 and a molecular weight of 294.74 g/mol. Its IUPAC name is 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzoic acid
PubChem CID4715107
Molecular FormulaC14H15ClN2O3
Molecular Weight294.74 g/mol
Exact Mass294.08
IUPAC Name3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1Cn1nc(C)c(Cl)c1C
InChIInChI=1S/C14H15ClN2O3/c1-8-13(15)9(2)17(16-8)7-11-6-10(14(18)19)4-5-12(11)20-3/h4-6H,7H2,1-3H3,(H,18,19)
InChIKeyBLSYTCAUWBMMQT-UHFFFAOYSA-N
XLogP2.91
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.74
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzoic acid?
The IUPAC name of 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzoic acid (CID 4715107) is 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzoic acid?
The canonical SMILES for 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1Cn1nc(C)c(Cl)c1C.
What is the InChIKey of 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzoic acid?
The InChIKey is BLSYTCAUWBMMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3/c1-8-13(15)9(2)17(16-8)7-11-6-10(14(18)19)4-5-12(11)20-3/h4-6H,7H2,1-3H3,(H,18,19).
What are the key properties of 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzoic acid?
3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzoic acid has a molecular weight of 294.74 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-methoxybenzoic acid is sourced from PubChem (CID 4715107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).