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

C16H13Cl2N5O3 — CID 19498683

IUPAC4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1cc(C(=O)Nc2ccn(Cc3c(Cl)cccc3Cl)n2)c(C(=O)O)n1
InChIInChI=1S/C16H13Cl2N5O3/c1-22-7-10(14(21-22)16(25)26)15(24)19-13-5-6-23(20-13)8-9-11(17)3-2-4-12(9)18/h2-7H,8H2,1H3,(H,25,26)(H,19,20,24)
InChIKeyATLRSBFHVLUZFK-UHFFFAOYSA-N
MW394.22 g/mol
LogP2.92
Rot. Bonds5

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

4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid (PubChem CID 19498683) has the molecular formula C16H13Cl2N5O3 and a molecular weight of 394.22 g/mol. Its IUPAC name is 4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
PubChem CID19498683
Molecular FormulaC16H13Cl2N5O3
Molecular Weight394.22 g/mol
Exact Mass393.04
IUPAC Name4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
SMILESCn1cc(C(=O)Nc2ccn(Cc3c(Cl)cccc3Cl)n2)c(C(=O)O)n1
InChIInChI=1S/C16H13Cl2N5O3/c1-22-7-10(14(21-22)16(25)26)15(24)19-13-5-6-23(20-13)8-9-11(17)3-2-4-12(9)18/h2-7H,8H2,1H3,(H,25,26)(H,19,20,24)
InChIKeyATLRSBFHVLUZFK-UHFFFAOYSA-N
XLogP2.92
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.22
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498642
4-[(2,6-dichlorophenyl)carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498506
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-(1,3-dimethylpyrazol-4-yl)quinoline-4-carboxamide
CID 19511884
4-[[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid
CID 19498650
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2-oxopropanamide
CID 19407145
N-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-1,3-dimethylpyrazole-4-carboxamide
CID 19285346
N-[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]-2,3,4-trimethoxybenzamide
CID 19407129
4-chloro-1-methyl-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]pyrazole-3-carboxamide
CID 1223563
3-N,4-N-bis(1-ethylpyrazol-3-yl)-1-methylpyrazole-3,4-dicarboxamide
CID 29097735
2-[4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]pyrazol-1-yl]propanoic acid
CID 19504677
2-chloro-N-[1-[(2,3,4,5,6-pentafluorophenyl)methyl]pyrazol-3-yl]benzamide
CID 19286709
N-[1-[(2-chloro-6-fluorophenyl)methyl]pyrazol-3-yl]-2-iodobenzamide
CID 19285590

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid (CID 19498683) is 4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid is Cn1cc(C(=O)Nc2ccn(Cc3c(Cl)cccc3Cl)n2)c(C(=O)O)n1.
What is the InChIKey of 4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
The InChIKey is ATLRSBFHVLUZFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl2N5O3/c1-22-7-10(14(21-22)16(25)26)15(24)19-13-5-6-23(20-13)8-9-11(17)3-2-4-12(9)18/h2-7H,8H2,1H3,(H,25,26)(H,19,20,24).
What are the key properties of 4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid?
4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid has a molecular weight of 394.22 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-[(2,6-dichlorophenyl)methyl]pyrazol-3-yl]carbamoyl]-1-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 19498683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).