[(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]ethenyl]sulfonylcarbamic acid

C16H17Cl2N3O5S — CID 68550099

IUPAC[(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]ethenyl]sulfonylcarbamic acid
SMILESCC(C)Oc1cc(/C=C/S(=O)(=O)NC(=O)O)n(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C16H17Cl2N3O5S/c1-10(2)26-15-8-13(5-6-27(24,25)20-16(22)23)21(19-15)9-11-3-4-12(17)7-14(11)18/h3-8,10,20H,9H2,1-2H3,(H,22,23)/b6-5+
InChIKeyVPLXQYIMDKDPMD-AATRIKPKSA-N
MW434.30 g/mol
LogP3.59
Rot. Bonds7

About [(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]ethenyl]sulfonylcarbamic acid

[(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]ethenyl]sulfonylcarbamic acid (PubChem CID 68550099) has the molecular formula C16H17Cl2N3O5S and a molecular weight of 434.30 g/mol. Its IUPAC name is [(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]ethenyl]sulfonylcarbamic acid.

Molecular Properties

Compound Name[(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]ethenyl]sulfonylcarbamic acid
PubChem CID68550099
Molecular FormulaC16H17Cl2N3O5S
Molecular Weight434.30 g/mol
Exact Mass433.03
IUPAC Name[(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]ethenyl]sulfonylcarbamic acid
SMILESCC(C)Oc1cc(/C=C/S(=O)(=O)NC(=O)O)n(Cc2ccc(Cl)cc2Cl)n1
InChIInChI=1S/C16H17Cl2N3O5S/c1-10(2)26-15-8-13(5-6-27(24,25)20-16(22)23)21(19-15)9-11-3-4-12(17)7-14(11)18/h3-8,10,20H,9H2,1-2H3,(H,22,23)/b6-5+
InChIKeyVPLXQYIMDKDPMD-AATRIKPKSA-N
XLogP3.59
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.30
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazole-5-carbaldehyde
CID 86617643
tert-butyl N-[(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-(methoxymethoxy)pyrazol-5-yl]ethenyl]sulfonylcarbamate
CID 86617776
3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide
CID 68549908
(E)-3-[1-[[2-chloro-4-(trifluoromethyl)phenyl]methyl]-3-propan-2-yloxypyrazol-5-yl]-N-(3-methoxypropylsulfonyl)prop-2-enamide
CID 68550285
(E)-3-[1-[(2,4-dichlorophenyl)methyl]-3-(2-methoxyethoxy)pyrazol-5-yl]-N-(3-methylbutylsulfonyl)prop-2-enamide
CID 68549175
(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
carbamoyl (E)-2-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]ethenesulfonate
CID 87700455
3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propan-1-amine
CID 68551919
ethyl (E)-3-[3-butoxy-1-[(2,4-dichlorophenyl)methyl]pyrazol-5-yl]prop-2-enoate
CID 68551908
3-[1-benzyl-3-[3-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]propoxy]pyrazol-5-yl]propanoic acid
CID 69314543
1-[(4-bromo-2-chlorophenyl)methyl]-3-methyl-N-[(E)-2-phenylethenyl]sulfonylindazole-6-carboxamide
CID 22388328

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]ethenyl]sulfonylcarbamic acid?
The IUPAC name of [(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]ethenyl]sulfonylcarbamic acid (CID 68550099) is [(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]ethenyl]sulfonylcarbamic acid.
What is the SMILES notation for [(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]ethenyl]sulfonylcarbamic acid?
The canonical SMILES for [(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]ethenyl]sulfonylcarbamic acid is CC(C)Oc1cc(/C=C/S(=O)(=O)NC(=O)O)n(Cc2ccc(Cl)cc2Cl)n1.
What is the InChIKey of [(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]ethenyl]sulfonylcarbamic acid?
The InChIKey is VPLXQYIMDKDPMD-AATRIKPKSA-N. The full InChI is InChI=1S/C16H17Cl2N3O5S/c1-10(2)26-15-8-13(5-6-27(24,25)20-16(22)23)21(19-15)9-11-3-4-12(17)7-14(11)18/h3-8,10,20H,9H2,1-2H3,(H,22,23)/b6-5+.
What are the key properties of [(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]ethenyl]sulfonylcarbamic acid?
[(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]ethenyl]sulfonylcarbamic acid has a molecular weight of 434.30 g/mol, XLogP of 3.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[1-[(2,4-dichlorophenyl)methyl]-3-propan-2-yloxypyrazol-5-yl]ethenyl]sulfonylcarbamic acid is sourced from PubChem (CID 68550099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).