[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate

C29H28ClN3O7S — CID 4104731

IUPAC[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1
InChIInChI=1S/C29H28ClN3O7S/c1-38-22-9-7-21(8-10-22)27-18-26(20-5-3-2-4-6-20)31-33(27)28(34)19-40-29(35)24-17-23(11-12-25(24)30)41(36,37)32-13-15-39-16-14-32/h2-12,17,27H,13-16,18-19H2,1H3
InChIKeyUKYYGYVDHMXJIB-UHFFFAOYSA-N
MW598.08 g/mol
LogP3.90
Rot. Bonds8

About [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate

[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate (PubChem CID 4104731) has the molecular formula C29H28ClN3O7S and a molecular weight of 598.08 g/mol. Its IUPAC name is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate.

Molecular Properties

Compound Name[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
PubChem CID4104731
Molecular FormulaC29H28ClN3O7S
Molecular Weight598.08 g/mol
Exact Mass597.13
IUPAC Name[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate
SMILESCOc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1
InChIInChI=1S/C29H28ClN3O7S/c1-38-22-9-7-21(8-10-22)27-18-26(20-5-3-2-4-6-20)31-33(27)28(34)19-40-29(35)24-17-23(11-12-25(24)30)41(36,37)32-13-15-39-16-14-32/h2-12,17,27H,13-16,18-19H2,1H3
InChIKeyUKYYGYVDHMXJIB-UHFFFAOYSA-N
XLogP3.90
TPSA114.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.08
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-(5-morpholin-4-ylsulfonylthiophen-2-yl)acetate
CID 3557111
[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 98215308
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-[(2-chlorophenyl)methoxy]benzoate
CID 23740449
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2,3-dihydro-1,4-dioxine-5-carboxylate
CID 40833895
2-(4-methoxyphenyl)ethyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 2662285
(4-methoxyphenyl)methyl 2-chloro-5-morpholin-4-ylsulfonylbenzoate
CID 16578079
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 3-(methoxymethyl)benzoate
CID 46822128
[2-[(3S)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 98364083
[2-[(3R)-3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 98364084
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] pyridine-3-carboxylate
CID 4074972
2-(benzenesulfonyl)-1-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]ethanone
CID 112779771
[2-[3-(4-methoxyphenyl)-5-naphthalen-2-yl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 23854783

Frequently Asked Questions

What is the IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The IUPAC name of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate (CID 4104731) is [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate.
What is the SMILES notation for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The canonical SMILES for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate is COc1ccc(C2CC(c3ccccc3)=NN2C(=O)COC(=O)c2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)cc1.
What is the InChIKey of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
The InChIKey is UKYYGYVDHMXJIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClN3O7S/c1-38-22-9-7-21(8-10-22)27-18-26(20-5-3-2-4-6-20)31-33(27)28(34)19-40-29(35)24-17-23(11-12-25(24)30)41(36,37)32-13-15-39-16-14-32/h2-12,17,27H,13-16,18-19H2,1H3.
What are the key properties of [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate?
[2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate has a molecular weight of 598.08 g/mol, XLogP of 3.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(4-methoxyphenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 2-chloro-5-morpholin-4-ylsulfonylbenzoate is sourced from PubChem (CID 4104731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).