(3-ethyl-1-methylpyrazol-5-yl) 2-chloro-3-[(4-chloropyrazol-1-yl)methyl]-4-methylsulfonylbenzoate

C18H18Cl2N4O4S — CID 130199025

IUPAC(3-ethyl-1-methylpyrazol-5-yl) 2-chloro-3-[(4-chloropyrazol-1-yl)methyl]-4-methylsulfonylbenzoate
SMILESCCc1cc(OC(=O)c2ccc(S(C)(=O)=O)c(Cn3cc(Cl)cn3)c2Cl)n(C)n1
InChIInChI=1S/C18H18Cl2N4O4S/c1-4-12-7-16(23(2)22-12)28-18(25)13-5-6-15(29(3,26)27)14(17(13)20)10-24-9-11(19)8-21-24/h5-9H,4,10H2,1-3H3
InChIKeyDEJQLFNHJQVIJC-UHFFFAOYSA-N
MW457.34 g/mol
LogP3.16
Rot. Bonds6

About (3-ethyl-1-methylpyrazol-5-yl) 2-chloro-3-[(4-chloropyrazol-1-yl)methyl]-4-methylsulfonylbenzoate

(3-ethyl-1-methylpyrazol-5-yl) 2-chloro-3-[(4-chloropyrazol-1-yl)methyl]-4-methylsulfonylbenzoate (PubChem CID 130199025) has the molecular formula C18H18Cl2N4O4S and a molecular weight of 457.34 g/mol. Its IUPAC name is (3-ethyl-1-methylpyrazol-5-yl) 2-chloro-3-[(4-chloropyrazol-1-yl)methyl]-4-methylsulfonylbenzoate.

Molecular Properties

Compound Name(3-ethyl-1-methylpyrazol-5-yl) 2-chloro-3-[(4-chloropyrazol-1-yl)methyl]-4-methylsulfonylbenzoate
PubChem CID130199025
Molecular FormulaC18H18Cl2N4O4S
Molecular Weight457.34 g/mol
Exact Mass456.04
IUPAC Name(3-ethyl-1-methylpyrazol-5-yl) 2-chloro-3-[(4-chloropyrazol-1-yl)methyl]-4-methylsulfonylbenzoate
SMILESCCc1cc(OC(=O)c2ccc(S(C)(=O)=O)c(Cn3cc(Cl)cn3)c2Cl)n(C)n1
InChIInChI=1S/C18H18Cl2N4O4S/c1-4-12-7-16(23(2)22-12)28-18(25)13-5-6-15(29(3,26)27)14(17(13)20)10-24-9-11(19)8-21-24/h5-9H,4,10H2,1-3H3
InChIKeyDEJQLFNHJQVIJC-UHFFFAOYSA-N
XLogP3.16
TPSA96.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.34
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[4-[2-chloro-3-[(4-chloropyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-1,3-dimethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate
CID 146357244
3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl chloride
CID 130204965
2-chloro-3-[(4-methylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl chloride;4-[2-chloro-3-[(4-methylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-2,5-dimethyl-1H-pyrazol-3-one;N,N-diethylethanamine;2,5-dimethyl-1H-pyrazol-3-one;(2,5-dimethylpyrazol-3-yl) 2-chloro-3-[(4-methylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoate
CID 158953335
[4-[3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl]-1-ethyl-3-methylpyrazol-5-yl] 1,2-dimethylpyrrole-3-carboxylate
CID 157080010
(2,5-dimethylpyrazol-3-yl) 2,3-dimethyl-4-methylsulfonylbenzoate
CID 59821789
[4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-1,3-diethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate
CID 146357236
(3-ethyl-1-methylpyrazol-5-yl) 3-oxobutanoate
CID 174419327
2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl chloride;4-[2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoyl]-5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;5-cyclopropyl-2-propan-2-yl-1H-pyrazol-3-one;(3-cyclopropyl-1-propan-2-ylpyrazol-5-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate;N,N-diethylethanamine
CID 159981146
2-(4-chloropyrazol-1-yl)-N-[(1,5-dimethylpyrazol-3-yl)methyl]acetamide
CID 19329071
4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-2-methyl-1H-pyrazol-3-one;[4-[2-chloro-3-(2,2-difluoroethoxymethyl)-4-methylsulfonylbenzoyl]-1-methylpyrazol-5-yl] 4-chloro-1-methylpyrazole-3-carboxylate;4-chloro-1-methylpyrazole-3-carbonyl chloride
CID 159696366
3-ethyl-5-methoxy-1-methylpyrazole
CID 165138939
(2,3,4,5,6-pentachlorophenyl)methyl 3-ethyl-2-methoxy-4-methylsulfonylbenzoate
CID 3818264

Frequently Asked Questions

What is the IUPAC name of (3-ethyl-1-methylpyrazol-5-yl) 2-chloro-3-[(4-chloropyrazol-1-yl)methyl]-4-methylsulfonylbenzoate?
The IUPAC name of (3-ethyl-1-methylpyrazol-5-yl) 2-chloro-3-[(4-chloropyrazol-1-yl)methyl]-4-methylsulfonylbenzoate (CID 130199025) is (3-ethyl-1-methylpyrazol-5-yl) 2-chloro-3-[(4-chloropyrazol-1-yl)methyl]-4-methylsulfonylbenzoate.
What is the SMILES notation for (3-ethyl-1-methylpyrazol-5-yl) 2-chloro-3-[(4-chloropyrazol-1-yl)methyl]-4-methylsulfonylbenzoate?
The canonical SMILES for (3-ethyl-1-methylpyrazol-5-yl) 2-chloro-3-[(4-chloropyrazol-1-yl)methyl]-4-methylsulfonylbenzoate is CCc1cc(OC(=O)c2ccc(S(C)(=O)=O)c(Cn3cc(Cl)cn3)c2Cl)n(C)n1.
What is the InChIKey of (3-ethyl-1-methylpyrazol-5-yl) 2-chloro-3-[(4-chloropyrazol-1-yl)methyl]-4-methylsulfonylbenzoate?
The InChIKey is DEJQLFNHJQVIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2N4O4S/c1-4-12-7-16(23(2)22-12)28-18(25)13-5-6-15(29(3,26)27)14(17(13)20)10-24-9-11(19)8-21-24/h5-9H,4,10H2,1-3H3.
What are the key properties of (3-ethyl-1-methylpyrazol-5-yl) 2-chloro-3-[(4-chloropyrazol-1-yl)methyl]-4-methylsulfonylbenzoate?
(3-ethyl-1-methylpyrazol-5-yl) 2-chloro-3-[(4-chloropyrazol-1-yl)methyl]-4-methylsulfonylbenzoate has a molecular weight of 457.34 g/mol, XLogP of 3.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethyl-1-methylpyrazol-5-yl) 2-chloro-3-[(4-chloropyrazol-1-yl)methyl]-4-methylsulfonylbenzoate is sourced from PubChem (CID 130199025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).