[4-[3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl]-1-ethyl-3-methylpyrazol-5-yl] 1,2-dimethylpyrrole-3-carboxylate

C26H28ClN5O5S — CID 157080010

IUPAC[4-[3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl]-1-ethyl-3-methylpyrazol-5-yl] 1,2-dimethylpyrrole-3-carboxylate
SMILESCCn1nc(C)c(C(=O)c2ccc(S(C)(=O)=O)c(Cn3cc(Cl)cn3)c2C)c1OC(=O)c1ccn(C)c1C
InChIInChI=1S/C26H28ClN5O5S/c1-7-32-25(37-26(34)20-10-11-30(5)17(20)4)23(16(3)29-32)24(33)19-8-9-22(38(6,35)36)21(15(19)2)14-31-13-18(27)12-28-31/h8-13H,7,14H2,1-6H3
InChIKeyCMBGZNWNOYLNSZ-UHFFFAOYSA-N
MW558.06 g/mol
LogP3.92
Rot. Bonds8

About [4-[3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl]-1-ethyl-3-methylpyrazol-5-yl] 1,2-dimethylpyrrole-3-carboxylate

[4-[3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl]-1-ethyl-3-methylpyrazol-5-yl] 1,2-dimethylpyrrole-3-carboxylate (PubChem CID 157080010) has the molecular formula C26H28ClN5O5S and a molecular weight of 558.06 g/mol. Its IUPAC name is [4-[3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl]-1-ethyl-3-methylpyrazol-5-yl] 1,2-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[4-[3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl]-1-ethyl-3-methylpyrazol-5-yl] 1,2-dimethylpyrrole-3-carboxylate
PubChem CID157080010
Molecular FormulaC26H28ClN5O5S
Molecular Weight558.06 g/mol
Exact Mass557.15
IUPAC Name[4-[3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl]-1-ethyl-3-methylpyrazol-5-yl] 1,2-dimethylpyrrole-3-carboxylate
SMILESCCn1nc(C)c(C(=O)c2ccc(S(C)(=O)=O)c(Cn3cc(Cl)cn3)c2C)c1OC(=O)c1ccn(C)c1C
InChIInChI=1S/C26H28ClN5O5S/c1-7-32-25(37-26(34)20-10-11-30(5)17(20)4)23(16(3)29-32)24(33)19-8-9-22(38(6,35)36)21(15(19)2)14-31-13-18(27)12-28-31/h8-13H,7,14H2,1-6H3
InChIKeyCMBGZNWNOYLNSZ-UHFFFAOYSA-N
XLogP3.92
TPSA118.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.06
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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
(3-ethyl-1-methylpyrazol-5-yl) 2-chloro-3-[(4-chloropyrazol-1-yl)methyl]-4-methylsulfonylbenzoate
CID 130199025
[4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-1,3-diethylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate
CID 146357236
(2-methylpyrazol-3-yl) 2-chloro-4-methylsulfonyl-3-(pyrazol-1-ylmethyl)benzoate
CID 134381175
[1,3-dimethyl-4-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylbenzoyl]pyrazol-5-yl] propanoate
CID 54466990
[4-[2-chloro-4-methylsulfonyl-3-(2,2,2-trifluoroethoxymethyl)benzoyl]-1,3-dimethylpyrazol-5-yl] 3,6-dichloro-2-methoxybenzoate
CID 151227289
N-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]-1-ethyl-3,5-dimethylpyrazole-4-carboxamide
CID 19472126
(1-butyl-3-methyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
CID 54341118
[4-[2-chloro-3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-methylsulfonylbenzoyl]-3-cyclopropyl-1-methylpyrazol-5-yl] 1,3-dimethylpyrazole-4-carboxylate
CID 146357253
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
(1,3-dimethyl-5-propoxypyrazol-4-yl)-[2-methyl-3-(3-methylbut-2-en-2-yl)-4-methylsulfonylphenyl]methanone
CID 54266123

Frequently Asked Questions

What is the IUPAC name of [4-[3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl]-1-ethyl-3-methylpyrazol-5-yl] 1,2-dimethylpyrrole-3-carboxylate?
The IUPAC name of [4-[3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl]-1-ethyl-3-methylpyrazol-5-yl] 1,2-dimethylpyrrole-3-carboxylate (CID 157080010) is [4-[3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl]-1-ethyl-3-methylpyrazol-5-yl] 1,2-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [4-[3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl]-1-ethyl-3-methylpyrazol-5-yl] 1,2-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [4-[3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl]-1-ethyl-3-methylpyrazol-5-yl] 1,2-dimethylpyrrole-3-carboxylate is CCn1nc(C)c(C(=O)c2ccc(S(C)(=O)=O)c(Cn3cc(Cl)cn3)c2C)c1OC(=O)c1ccn(C)c1C.
What is the InChIKey of [4-[3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl]-1-ethyl-3-methylpyrazol-5-yl] 1,2-dimethylpyrrole-3-carboxylate?
The InChIKey is CMBGZNWNOYLNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O5S/c1-7-32-25(37-26(34)20-10-11-30(5)17(20)4)23(16(3)29-32)24(33)19-8-9-22(38(6,35)36)21(15(19)2)14-31-13-18(27)12-28-31/h8-13H,7,14H2,1-6H3.
What are the key properties of [4-[3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl]-1-ethyl-3-methylpyrazol-5-yl] 1,2-dimethylpyrrole-3-carboxylate?
[4-[3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl]-1-ethyl-3-methylpyrazol-5-yl] 1,2-dimethylpyrrole-3-carboxylate has a molecular weight of 558.06 g/mol, XLogP of 3.92, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[(4-chloropyrazol-1-yl)methyl]-2-methyl-4-methylsulfonylbenzoyl]-1-ethyl-3-methylpyrazol-5-yl] 1,2-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 157080010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).