5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid

C18H17Cl2N5O3 — CID 19494122

IUPAC5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1c(C(=O)O)cnn1C
InChIInChI=1S/C18H17Cl2N5O3/c1-9-15(22-17(26)16-11(18(27)28)7-21-24(16)3)10(2)25(23-9)8-12-13(19)5-4-6-14(12)20/h4-7H,8H2,1-3H3,(H,22,26)(H,27,28)
InChIKeyBFYSSAILORTJME-UHFFFAOYSA-N
MW422.27 g/mol
LogP3.54
Rot. Bonds5

About 5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid

5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid (PubChem CID 19494122) has the molecular formula C18H17Cl2N5O3 and a molecular weight of 422.27 g/mol. Its IUPAC name is 5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid.

Molecular Properties

Compound Name5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
PubChem CID19494122
Molecular FormulaC18H17Cl2N5O3
Molecular Weight422.27 g/mol
Exact Mass421.07
IUPAC Name5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1c(C(=O)O)cnn1C
InChIInChI=1S/C18H17Cl2N5O3/c1-9-15(22-17(26)16-11(18(27)28)7-21-24(16)3)10(2)25(23-9)8-12-13(19)5-4-6-14(12)20/h4-7H,8H2,1-3H3,(H,22,26)(H,27,28)
InChIKeyBFYSSAILORTJME-UHFFFAOYSA-N
XLogP3.54
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.27
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylpyrazole-3-carboxamide
CID 4620973
4-[(1-benzyl-3,5-dimethylpyrazol-4-yl)carbamoyl]-1-methylpyrazole-5-carboxylic acid
CID 19496108
5-[[1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19496048
N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,5-dimethylpyrazole-4-carboxamide
CID 19412098
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylfuran-3-carboxamide
CID 4049438
1-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(1,5-dimethylpyrazol-4-yl)thiourea
CID 19342779
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3,4-dimethylbenzamide
CID 19337761
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroacetamide
CID 19337687
4,5-dibromo-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiophene-2-carboxamide
CID 19337651
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1,5-dimethylpyrazole-4-sulfonamide
CID 22202990
N-[1-[(2-chloro-6-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-4-fluorobenzamide
CID 19395413
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19337696

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The IUPAC name of 5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid (CID 19494122) is 5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid.
What is the SMILES notation for 5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The canonical SMILES for 5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid is Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)c1c(C(=O)O)cnn1C.
What is the InChIKey of 5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
The InChIKey is BFYSSAILORTJME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N5O3/c1-9-15(22-17(26)16-11(18(27)28)7-21-24(16)3)10(2)25(23-9)8-12-13(19)5-4-6-14(12)20/h4-7H,8H2,1-3H3,(H,22,26)(H,27,28).
What are the key properties of 5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid?
5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid has a molecular weight of 422.27 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid is sourced from PubChem (CID 19494122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).