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

C15H15Cl2N3O6S — CID 173139766

IUPACcarbamoyl 2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonate
SMILESCOCOc1cc(C=CS(=O)(=O)OC(N)=O)n(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C15H15Cl2N3O6S/c1-24-9-25-14-7-12(4-5-27(22,23)26-15(18)21)20(19-14)8-10-2-3-11(16)6-13(10)17/h2-7H,8-9H2,1H3,(H2,18,21)
InChIKeyFMWYASJUCPQTEE-UHFFFAOYSA-N
MW436.27 g/mol
LogP2.62
Rot. Bonds8

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

carbamoyl 2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonate (PubChem CID 173139766) has the molecular formula C15H15Cl2N3O6S and a molecular weight of 436.27 g/mol. Its IUPAC name is carbamoyl 2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonate.

Molecular Properties

Compound Namecarbamoyl 2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonate
PubChem CID173139766
Molecular FormulaC15H15Cl2N3O6S
Molecular Weight436.27 g/mol
Exact Mass435.01
IUPAC Namecarbamoyl 2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonate
SMILESCOCOc1cc(C=CS(=O)(=O)OC(N)=O)n(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C15H15Cl2N3O6S/c1-24-9-25-14-7-12(4-5-27(22,23)26-15(18)21)20(19-14)8-10-2-3-11(16)6-13(10)17/h2-7H,8-9H2,1H3,(H2,18,21)
InChIKeyFMWYASJUCPQTEE-UHFFFAOYSA-N
XLogP2.62
TPSA122.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.27
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

carbamoyl (E)-2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethenesulfonate
CID 87700455
(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
ethyl (E)-3-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]prop-2-enoate
CID 68551908
[(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
carbamoyl 1-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]-4-methylpentane-2-sulfonate
CID 87700812
1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazole-5-carbaldehyde
CID 86617643
ethyl 3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(cyclopropylmethoxy)pyrazol-5-yl]prop-2-enoate
CID 90712211
(E)-5-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(methoxymethoxy)pyrazol-5-yl]pent-2-enoic acid
CID 174548635
pentylcarbamoyl 2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethanesulfonate
CID 91570316
methyl 6-chloro-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate
CID 66887924

Frequently Asked Questions

What is the IUPAC name of carbamoyl 2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonate?
The IUPAC name of carbamoyl 2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonate (CID 173139766) is carbamoyl 2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonate.
What is the SMILES notation for carbamoyl 2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonate?
The canonical SMILES for carbamoyl 2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonate is COCOc1cc(C=CS(=O)(=O)OC(N)=O)n(Cc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of carbamoyl 2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonate?
The InChIKey is FMWYASJUCPQTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N3O6S/c1-24-9-25-14-7-12(4-5-27(22,23)26-15(18)21)20(19-14)8-10-2-3-11(16)6-13(10)17/h2-7H,8-9H2,1H3,(H2,18,21).
What are the key properties of carbamoyl 2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonate?
carbamoyl 2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonate has a molecular weight of 436.27 g/mol, XLogP of 2.62, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for carbamoyl 2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonate is sourced from PubChem (CID 173139766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).