4-[(2,6-dichlorophenyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid

C12H9Cl2N3O3 — CID 19498506

IUPAC4-[(2,6-dichlorophenyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1cc(C(=O)Nc2c(Cl)cccc2Cl)c(C(=O)O)n1
InChIInChI=1S/C12H9Cl2N3O3/c1-17-5-6(9(16-17)12(19)20)11(18)15-10-7(13)3-2-4-8(10)14/h2-5H,1H3,(H,15,18)(H,19,20)
InChIKeySEYJKXFYHSPHTM-UHFFFAOYSA-N
MW314.13 g/mol
LogP2.68
Rot. Bonds3

About 4-[(2,6-dichlorophenyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid

4-[(2,6-dichlorophenyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 19498506) has the molecular formula C12H9Cl2N3O3 and a molecular weight of 314.13 g/mol. Its IUPAC name is 4-[(2,6-dichlorophenyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[(2,6-dichlorophenyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID19498506
Molecular FormulaC12H9Cl2N3O3
Molecular Weight314.13 g/mol
Exact Mass313.00
IUPAC Name4-[(2,6-dichlorophenyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1cc(C(=O)Nc2c(Cl)cccc2Cl)c(C(=O)O)n1
InChIInChI=1S/C12H9Cl2N3O3/c1-17-5-6(9(16-17)12(19)20)11(18)15-10-7(13)3-2-4-8(10)14/h2-5H,1H3,(H,15,18)(H,19,20)
InChIKeySEYJKXFYHSPHTM-UHFFFAOYSA-N
XLogP2.68
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.13
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,6-dichlorophenyl)-1,3-dimethylpyrazole-4-carboxamide
CID 19474782
4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498683
4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498502
4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498650
3-[(2,6-dimethylphenyl)carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19496533
4-[(3,4-dimethylphenyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498518
4-[[1-[(4-chloro-3-methylphenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19500428
4-[[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498682
4-[[4-bromo-1-[(4-chlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498483
N-(2,6-dichlorophenyl)-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511727
4-[[1-[(4-chloro-3,5-dimethylphenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19500422
4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498642

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dichlorophenyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-[(2,6-dichlorophenyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid (CID 19498506) is 4-[(2,6-dichlorophenyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[(2,6-dichlorophenyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-[(2,6-dichlorophenyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid is Cn1cc(C(=O)Nc2c(Cl)cccc2Cl)c(C(=O)O)n1.
What is the InChIKey of 4-[(2,6-dichlorophenyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is SEYJKXFYHSPHTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Cl2N3O3/c1-17-5-6(9(16-17)12(19)20)11(18)15-10-7(13)3-2-4-8(10)14/h2-5H,1H3,(H,15,18)(H,19,20).
What are the key properties of 4-[(2,6-dichlorophenyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid?
4-[(2,6-dichlorophenyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 314.13 g/mol, XLogP of 2.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dichlorophenyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 19498506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).