(2-methylpyrazol-3-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate

C16H15ClN4O4S — CID 134381175

IUPAC(2-methylpyrazol-3-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate
SMILESCn1nccc1OC(=O)c1ccc(S(C)(=O)=O)c(Cn2cccn2)c1Cl
InChIInChI=1S/C16H15ClN4O4S/c1-20-14(6-8-18-20)25-16(22)11-4-5-13(26(2,23)24)12(15(11)17)10-21-9-3-7-19-21/h3-9H,10H2,1-2H3
InChIKeyZWDMBMXYIUVOCZ-UHFFFAOYSA-N
MW394.84 g/mol
LogP1.94
Rot. Bonds5

About (2-methylpyrazol-3-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate

(2-methylpyrazol-3-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate (PubChem CID 134381175) has the molecular formula C16H15ClN4O4S and a molecular weight of 394.84 g/mol. Its IUPAC name is (2-methylpyrazol-3-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate.

Molecular Properties

Compound Name(2-methylpyrazol-3-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate
PubChem CID134381175
Molecular FormulaC16H15ClN4O4S
Molecular Weight394.84 g/mol
Exact Mass394.05
IUPAC Name(2-methylpyrazol-3-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate
SMILESCn1nccc1OC(=O)c1ccc(S(C)(=O)=O)c(Cn2cccn2)c1Cl
InChIInChI=1S/C16H15ClN4O4S/c1-20-14(6-8-18-20)25-16(22)11-4-5-13(26(2,23)24)12(15(11)17)10-21-9-3-7-19-21/h3-9H,10H2,1-2H3
InChIKeyZWDMBMXYIUVOCZ-UHFFFAOYSA-N
XLogP1.94
TPSA96.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.84
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(3-ethyl-1-methylpyrazol-5-yl) 2-chloro-3-[(4-chloropyrazol-1-yl)methyl]-4-methylsulfonylbenzoate
CID 130199025
[4-[2-chloro-3-[(4-chloropyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-1,3-dimethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate
CID 146357244
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
(2,5-dimethylpyrazol-3-yl) 2,3-dimethyl-4-methylsulfonylbenzoate
CID 59821789
(2-ethylpyrazol-3-yl) 3-(2-methoxyethylamino)-4-methylsulfonyl-2-(methylsulfonylmethyl)benzoate
CID 90953961
1-[[2,3,4,5,6-pentakis(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole
CID 15190545
[4-[3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl]-1-ethyl-3-methylpyrazol-5-yl] 1,2-dimethylpyrrole-3-carboxylate
CID 157080010
N-(2-methylsulfonylphenyl)-4-(pyrazol-1-ylmethyl)benzamide
CID 55534682
1-[[2,4,6-triethyl-3,5-bis(pyrazol-1-ylmethyl)phenyl]methyl]pyrazole
CID 91461332
1-[[1,3,4,5,6,7,8-heptakis(pyrazol-1-ylmethyl)biphenylen-2-yl]methyl]pyrazole
CID 139060151
1-[[2-chloro-3-(5-cyclopropyl-1,2-oxazole-4-carbonyl)-6-methylsulfonylphenyl]methyl]-4-methyltetrazol-5-one
CID 22328493
2-methylsulfonyl-N-[4-(pyrazol-1-ylmethyl)phenyl]benzenesulfonamide
CID 55902750

Frequently Asked Questions

What is the IUPAC name of (2-methylpyrazol-3-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate?
The IUPAC name of (2-methylpyrazol-3-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate (CID 134381175) is (2-methylpyrazol-3-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate.
What is the SMILES notation for (2-methylpyrazol-3-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate?
The canonical SMILES for (2-methylpyrazol-3-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate is Cn1nccc1OC(=O)c1ccc(S(C)(=O)=O)c(Cn2cccn2)c1Cl.
What is the InChIKey of (2-methylpyrazol-3-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate?
The InChIKey is ZWDMBMXYIUVOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O4S/c1-20-14(6-8-18-20)25-16(22)11-4-5-13(26(2,23)24)12(15(11)17)10-21-9-3-7-19-21/h3-9H,10H2,1-2H3.
What are the key properties of (2-methylpyrazol-3-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate?
(2-methylpyrazol-3-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate has a molecular weight of 394.84 g/mol, XLogP of 1.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpyrazol-3-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate is sourced from PubChem (CID 134381175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).