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

C20H21Cl2N3O3 — CID 3446612

IUPAC6-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C20H21Cl2N3O3/c1-11-18(23-19(26)13-6-3-4-7-14(13)20(27)28)12(2)25(24-11)10-15-16(21)8-5-9-17(15)22/h3-5,8-9,13-14H,6-7,10H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyVXODYQDSLYFXKR-UHFFFAOYSA-N
MW422.31 g/mol
LogP4.46
Rot. Bonds5

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

6-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 3446612) has the molecular formula C20H21Cl2N3O3 and a molecular weight of 422.31 g/mol. Its IUPAC name is 6-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID3446612
Molecular FormulaC20H21Cl2N3O3
Molecular Weight422.31 g/mol
Exact Mass421.10
IUPAC Name6-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)C1CC=CCC1C(=O)O
InChIInChI=1S/C20H21Cl2N3O3/c1-11-18(23-19(26)13-6-3-4-7-14(13)20(27)28)12(2)25(24-11)10-15-16(21)8-5-9-17(15)22/h3-5,8-9,13-14H,6-7,10H2,1-2H3,(H,23,26)(H,27,28)
InChIKeyVXODYQDSLYFXKR-UHFFFAOYSA-N
XLogP4.46
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.31
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

6-[[1-[(2,4-dichlorophenoxy)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 56725302
(1S,6R)-6-[[1-[(4-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylate
CID 7028056
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,2,2-trifluoroacetamide
CID 19337687
2-(4-chlorophenyl)-N-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]cyclopropane-1-carboxamide
CID 19412143
1-(4-chlorophenyl)-3-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]urea
CID 19447801
N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-methylfuran-3-carboxamide
CID 4049438
3-(4-chloro-3,5-dimethylpyrazol-1-yl)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]propanamide
CID 19337696
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-methylpyrazole-3-carboxamide
CID 4620973
(Z)-N-[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2,3-diphenylprop-2-enamide
CID 19335964
(1R,2S,3R,4R)-3-[[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 124724494
5-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]-1-methylpyrazole-4-carboxylic acid
CID 19494122

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 3446612) is 6-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is Cc1nn(Cc2c(Cl)cccc2Cl)c(C)c1NC(=O)C1CC=CCC1C(=O)O.
What is the InChIKey of 6-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is VXODYQDSLYFXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O3/c1-11-18(23-19(26)13-6-3-4-7-14(13)20(27)28)12(2)25(24-11)10-15-16(21)8-5-9-17(15)22/h3-5,8-9,13-14H,6-7,10H2,1-2H3,(H,23,26)(H,27,28).
What are the key properties of 6-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 422.31 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[(2,6-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 3446612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).