tert-butyl N-[(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenyl]sulfonylcarbamate

C19H23Cl2N3O6S — CID 86617776

IUPACtert-butyl N-[(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenyl]sulfonylcarbamate
SMILESCOCOc1cc(/C=C/S(=O)(=O)NC(=O)OC(C)(C)C)n(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C19H23Cl2N3O6S/c1-19(2,3)30-18(25)23-31(26,27)8-7-15-10-17(29-12-28-4)22-24(15)11-13-5-6-14(20)9-16(13)21/h5-10H,11-12H2,1-4H3,(H,23,25)/b8-7+
InChIKeyCCESVOKEHNOSSW-BQYQJAHWSA-N
MW492.38 g/mol
LogP4.05
Rot. Bonds8

About tert-butyl N-[(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenyl]sulfonylcarbamate

tert-butyl N-[(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenyl]sulfonylcarbamate (PubChem CID 86617776) has the molecular formula C19H23Cl2N3O6S and a molecular weight of 492.38 g/mol. Its IUPAC name is tert-butyl N-[(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenyl]sulfonylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenyl]sulfonylcarbamate
PubChem CID86617776
Molecular FormulaC19H23Cl2N3O6S
Molecular Weight492.38 g/mol
Exact Mass491.07
IUPAC Nametert-butyl N-[(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenyl]sulfonylcarbamate
SMILESCOCOc1cc(/C=C/S(=O)(=O)NC(=O)OC(C)(C)C)n(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C19H23Cl2N3O6S/c1-19(2,3)30-18(25)23-31(26,27)8-7-15-10-17(29-12-28-4)22-24(15)11-13-5-6-14(20)9-16(13)21/h5-10H,11-12H2,1-4H3,(H,23,25)/b8-7+
InChIKeyCCESVOKEHNOSSW-BQYQJAHWSA-N
XLogP4.05
TPSA108.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.38
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonamide
CID 141168612
carbamoyl 2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenesulfonate
CID 173139766
[(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 (E)-2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethenesulfonate
CID 87700455
ethyl (E)-3-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]prop-2-enoate
CID 68551908
(E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methoxypropylsulfonyl)prop-2-enamide
CID 68550285
1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazole-5-carbaldehyde
CID 86617643
tert-butyl N-[1-[(2,4-dichlorophenyl)methylamino]-2-methylpropan-2-yl]carbamate
CID 107249857
(E)-5-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-(methoxymethoxy)pyrazol-5-yl]pent-2-enoic acid
CID 174548635
methyl 6-chloro-1-[(2,4-dichlorophenyl)methyl]indazole-3-carboxylate
CID 66887924
3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide
CID 68549908

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenyl]sulfonylcarbamate?
The IUPAC name of tert-butyl N-[(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenyl]sulfonylcarbamate (CID 86617776) is tert-butyl N-[(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenyl]sulfonylcarbamate.
What is the SMILES notation for tert-butyl N-[(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenyl]sulfonylcarbamate?
The canonical SMILES for tert-butyl N-[(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenyl]sulfonylcarbamate is COCOc1cc(/C=C/S(=O)(=O)NC(=O)OC(C)(C)C)n(Cc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of tert-butyl N-[(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenyl]sulfonylcarbamate?
The InChIKey is CCESVOKEHNOSSW-BQYQJAHWSA-N. The full InChI is InChI=1S/C19H23Cl2N3O6S/c1-19(2,3)30-18(25)23-31(26,27)8-7-15-10-17(29-12-28-4)22-24(15)11-13-5-6-14(20)9-16(13)21/h5-10H,11-12H2,1-4H3,(H,23,25)/b8-7+.
What are the key properties of tert-butyl N-[(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenyl]sulfonylcarbamate?
tert-butyl N-[(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenyl]sulfonylcarbamate has a molecular weight of 492.38 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenyl]sulfonylcarbamate is sourced from PubChem (CID 86617776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).