carbamoyl (E)-2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethenesulfonate

C17H19Cl2N3O5S — CID 87700455

IUPACcarbamoyl (E)-2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethenesulfonate
SMILESCCCCOc1cc(/C=C/S(=O)(=O)OC(N)=O)n(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C17H19Cl2N3O5S/c1-2-3-7-26-16-10-14(6-8-28(24,25)27-17(20)23)22(21-16)11-12-4-5-13(18)9-15(12)19/h4-6,8-10H,2-3,7,11H2,1H3,(H2,20,23)/b8-6+
InChIKeyXXXNSLUQQXRYEO-SOFGYWHQSA-N
MW448.33 g/mol
LogP3.81
Rot. Bonds9

About carbamoyl (E)-2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethenesulfonate

carbamoyl (E)-2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethenesulfonate (PubChem CID 87700455) has the molecular formula C17H19Cl2N3O5S and a molecular weight of 448.33 g/mol. Its IUPAC name is carbamoyl (E)-2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethenesulfonate.

Molecular Properties

Compound Namecarbamoyl (E)-2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethenesulfonate
PubChem CID87700455
Molecular FormulaC17H19Cl2N3O5S
Molecular Weight448.33 g/mol
Exact Mass447.04
IUPAC Namecarbamoyl (E)-2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethenesulfonate
SMILESCCCCOc1cc(/C=C/S(=O)(=O)OC(N)=O)n(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C17H19Cl2N3O5S/c1-2-3-7-26-16-10-14(6-8-28(24,25)27-17(20)23)22(21-16)11-12-4-5-13(18)9-15(12)19/h4-6,8-10H,2-3,7,11H2,1H3,(H2,20,23)/b8-6+
InChIKeyXXXNSLUQQXRYEO-SOFGYWHQSA-N
XLogP3.81
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.33
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

carbamoyl 2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonate
CID 173139766
ethyl (E)-3-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]prop-2-enoate
CID 68551908
carbamoyl 1-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]-4-methylpentane-2-sulfonate
CID 87700812
(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonamide
CID 141168612
tert-butyl N-[(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenyl]sulfonylcarbamate
CID 86617776
pentylcarbamoyl 2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethanesulfonate
CID 91570316
2-methylpropylcarbamoyl 2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethanesulfonate
CID 91008755
[(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]ethenyl]sulfonylcarbamic acid
CID 68550099
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide
CID 68549175
3-butoxy-1-[(2,4-dichlorophenyl)methyl]-5-hexan-2-ylpyrazole
CID 173139860
1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazole-5-carbaldehyde
CID 86617643
ethyl 1-[(2,4-dichlorophenyl)methyl]-3-(4-methylphenyl)pyrazole-5-carboxylate
CID 91872719

Frequently Asked Questions

What is the IUPAC name of carbamoyl (E)-2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethenesulfonate?
The IUPAC name of carbamoyl (E)-2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethenesulfonate (CID 87700455) is carbamoyl (E)-2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethenesulfonate.
What is the SMILES notation for carbamoyl (E)-2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethenesulfonate?
The canonical SMILES for carbamoyl (E)-2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethenesulfonate is CCCCOc1cc(/C=C/S(=O)(=O)OC(N)=O)n(Cc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of carbamoyl (E)-2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethenesulfonate?
The InChIKey is XXXNSLUQQXRYEO-SOFGYWHQSA-N. The full InChI is InChI=1S/C17H19Cl2N3O5S/c1-2-3-7-26-16-10-14(6-8-28(24,25)27-17(20)23)22(21-16)11-12-4-5-13(18)9-15(12)19/h4-6,8-10H,2-3,7,11H2,1H3,(H2,20,23)/b8-6+.
What are the key properties of carbamoyl (E)-2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethenesulfonate?
carbamoyl (E)-2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethenesulfonate has a molecular weight of 448.33 g/mol, XLogP of 3.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl (E)-2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethenesulfonate is sourced from PubChem (CID 87700455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).