5-(3-chloro-4-methoxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid

C15H17ClN2O3 — CID 117493585

IUPAC5-(3-chloro-4-methoxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCOc1c(Cl)cc(-c2cc(C(=O)O)nn2C)cc1C(C)C
InChIInChI=1S/C15H17ClN2O3/c1-8(2)10-5-9(6-11(16)14(10)21-4)13-7-12(15(19)20)17-18(13)3/h5-8H,1-4H3,(H,19,20)
InChIKeyDRJUBKWYWURVDA-UHFFFAOYSA-N
MW308.77 g/mol
LogP3.57
Rot. Bonds4

About 5-(3-chloro-4-methoxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid

5-(3-chloro-4-methoxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid (PubChem CID 117493585) has the molecular formula C15H17ClN2O3 and a molecular weight of 308.77 g/mol. Its IUPAC name is 5-(3-chloro-4-methoxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-chloro-4-methoxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid
PubChem CID117493585
Molecular FormulaC15H17ClN2O3
Molecular Weight308.77 g/mol
Exact Mass308.09
IUPAC Name5-(3-chloro-4-methoxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid
SMILESCOc1c(Cl)cc(-c2cc(C(=O)O)nn2C)cc1C(C)C
InChIInChI=1S/C15H17ClN2O3/c1-8(2)10-5-9(6-11(16)14(10)21-4)13-7-12(15(19)20)17-18(13)3/h5-8H,1-4H3,(H,19,20)
InChIKeyDRJUBKWYWURVDA-UHFFFAOYSA-N
XLogP3.57
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-chloro-4-fluoro-5-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117458113
3-chloro-4-methoxy-5-propan-2-ylbenzoic acid
CID 117329554
5-(3-chloro-4-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 168912055
5-(3-chloro-5-ethyl-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117475284
5-(3-tert-butyl-4-methoxy-5-methylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117487200
5-(4-chloro-3-fluoro-2-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117458112
5-(2-chloro-4-methoxyphenyl)-1-methylpyrazole-3-carboxylic acid
CID 82304558
1-methyl-5-(3-propan-2-ylphenyl)pyrazole-3-carboxylic acid
CID 117362743
5-(3-chloro-2-hydroxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 137003429
5-[3-(difluoromethyl)-4-hydroxy-5-methylphenyl]-1-methylpyrazole-3-carboxylic acid
CID 136931029
5-(5-chloro-2-hydroxy-3-methoxy-4,6-dimethylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 136928657
5-(2,5-dimethoxy-3-methylsulfanylphenyl)-1-methylpyrazole-3-carboxylic acid
CID 117493301

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-4-methoxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 5-(3-chloro-4-methoxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid (CID 117493585) is 5-(3-chloro-4-methoxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-(3-chloro-4-methoxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-(3-chloro-4-methoxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid is COc1c(Cl)cc(-c2cc(C(=O)O)nn2C)cc1C(C)C.
What is the InChIKey of 5-(3-chloro-4-methoxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid?
The InChIKey is DRJUBKWYWURVDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O3/c1-8(2)10-5-9(6-11(16)14(10)21-4)13-7-12(15(19)20)17-18(13)3/h5-8H,1-4H3,(H,19,20).
What are the key properties of 5-(3-chloro-4-methoxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid?
5-(3-chloro-4-methoxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid has a molecular weight of 308.77 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-4-methoxy-5-propan-2-ylphenyl)-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117493585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).