2-[[1-[(Z,2Z)-2-(1-chloroethylidene)pent-3-enyl]-5-[3-(methanesulfonamido)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid

C22H28ClN3O5S — CID 166957497

IUPAC2-[[1-[(Z,2Z)-2-(1-chloroethylidene)pent-3-enyl]-5-[3-(methanesulfonamido)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESC/C=C\C(Cn1nc(COC(C)(C)C(=O)O)cc1-c1cccc(NS(C)(=O)=O)c1)=C(/C)Cl
InChIInChI=1S/C22H28ClN3O5S/c1-6-8-17(15(2)23)13-26-20(12-19(24-26)14-31-22(3,4)21(27)28)16-9-7-10-18(11-16)25-32(5,29)30/h6-12,25H,13-14H2,1-5H3,(H,27,28)/b8-6-,17-15-
InChIKeyRHVSYNSHNJAODI-ZBODJLCQSA-N
MW482.00 g/mol
LogP4.39
Rot. Bonds10

About 2-[[1-[(Z,2Z)-2-(1-chloroethylidene)pent-3-enyl]-5-[3-(methanesulfonamido)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid

2-[[1-[(Z,2Z)-2-(1-chloroethylidene)pent-3-enyl]-5-[3-(methanesulfonamido)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid (PubChem CID 166957497) has the molecular formula C22H28ClN3O5S and a molecular weight of 482.00 g/mol. Its IUPAC name is 2-[[1-[(Z,2Z)-2-(1-chloroethylidene)pent-3-enyl]-5-[3-(methanesulfonamido)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[1-[(Z,2Z)-2-(1-chloroethylidene)pent-3-enyl]-5-[3-(methanesulfonamido)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
PubChem CID166957497
Molecular FormulaC22H28ClN3O5S
Molecular Weight482.00 g/mol
Exact Mass481.14
IUPAC Name2-[[1-[(Z,2Z)-2-(1-chloroethylidene)pent-3-enyl]-5-[3-(methanesulfonamido)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
SMILESC/C=C\C(Cn1nc(COC(C)(C)C(=O)O)cc1-c1cccc(NS(C)(=O)=O)c1)=C(/C)Cl
InChIInChI=1S/C22H28ClN3O5S/c1-6-8-17(15(2)23)13-26-20(12-19(24-26)14-31-22(3,4)21(27)28)16-9-7-10-18(11-16)25-32(5,29)30/h6-12,25H,13-14H2,1-5H3,(H,27,28)/b8-6-,17-15-
InChIKeyRHVSYNSHNJAODI-ZBODJLCQSA-N
XLogP4.39
TPSA110.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.00
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

2-[[5-(3,5-dimethoxyphenyl)-1-(2-phenylethyl)pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587150
2-[[1-[(2-chlorophenyl)methyl]-5-(3-methoxyphenyl)pyrazol-3-yl]methoxy]-2-methyl-N-(methyl-methylidene-oxo-λ6-sulfanyl)propanamide
CID 159013486
benzyl 2-[3,5-dichloro-2-[3-(methanesulfonamido)phenyl]-6-oxopyrazin-1-yl]acetate
CID 10983695
2-[[1-(2,3-dihydropyridin-2-ylmethyl)-5-[3-(2-methylpropoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134602931
2-[[1-(2-chlorophenyl)-5-[3-(oxetan-3-ylmethoxy)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid
CID 134587145
N-[3-[1-[[[4-(2-hydroxyacetyl)-1,2,5-oxadiazol-3-yl]amino]methyl]tetrazol-5-yl]phenyl]methanesulfonamide
CID 153294752
N-[3-[2-acetyl-3-(2,3-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 3157399
N-[3-(4-hydroxy-3-methoxyphenyl)phenyl]methanesulfonamide
CID 53221096
methyl 4-[3-(methanesulfonamido)phenyl]-2-methoxybenzoate
CID 68527353
N-[3-[4-(hydrazinecarbonyl)-3-methoxyphenyl]phenyl]methanesulfonamide
CID 68525317
N-[3-[(3R)-2-benzoyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 42150328
N-[3-[(3S)-2-benzoyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]phenyl]methanesulfonamide
CID 42150327

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(Z,2Z)-2-(1-chloroethylidene)pent-3-enyl]-5-[3-(methanesulfonamido)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The IUPAC name of 2-[[1-[(Z,2Z)-2-(1-chloroethylidene)pent-3-enyl]-5-[3-(methanesulfonamido)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid (CID 166957497) is 2-[[1-[(Z,2Z)-2-(1-chloroethylidene)pent-3-enyl]-5-[3-(methanesulfonamido)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[1-[(Z,2Z)-2-(1-chloroethylidene)pent-3-enyl]-5-[3-(methanesulfonamido)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The canonical SMILES for 2-[[1-[(Z,2Z)-2-(1-chloroethylidene)pent-3-enyl]-5-[3-(methanesulfonamido)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid is C/C=C\C(Cn1nc(COC(C)(C)C(=O)O)cc1-c1cccc(NS(C)(=O)=O)c1)=C(/C)Cl.
What is the InChIKey of 2-[[1-[(Z,2Z)-2-(1-chloroethylidene)pent-3-enyl]-5-[3-(methanesulfonamido)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
The InChIKey is RHVSYNSHNJAODI-ZBODJLCQSA-N. The full InChI is InChI=1S/C22H28ClN3O5S/c1-6-8-17(15(2)23)13-26-20(12-19(24-26)14-31-22(3,4)21(27)28)16-9-7-10-18(11-16)25-32(5,29)30/h6-12,25H,13-14H2,1-5H3,(H,27,28)/b8-6-,17-15-.
What are the key properties of 2-[[1-[(Z,2Z)-2-(1-chloroethylidene)pent-3-enyl]-5-[3-(methanesulfonamido)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid?
2-[[1-[(Z,2Z)-2-(1-chloroethylidene)pent-3-enyl]-5-[3-(methanesulfonamido)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid has a molecular weight of 482.00 g/mol, XLogP of 4.39, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(Z,2Z)-2-(1-chloroethylidene)pent-3-enyl]-5-[3-(methanesulfonamido)phenyl]pyrazol-3-yl]methoxy]-2-methylpropanoic acid is sourced from PubChem (CID 166957497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).