1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone;4-[[1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid

C36H39N7O5S — CID 162212641

IUPAC1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone;4-[[1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
SMILESCCc1ccc(-c2c(O)c(C(C)=NNC(=S)Nc3ccc(C(=O)O)cc3)nn2C)cc1.CCc1ccc(-c2c(O)c(C(C)=O)nn2C)cc1
InChIInChI=1S/C22H23N5O3S.C14H16N2O2/c1-4-14-5-7-15(8-6-14)19-20(28)18(26-27(19)3)13(2)24-25-22(31)23-17-11-9-16(10-12-17)21(29)30;1-4-10-5-7-11(8-6-10)13-14(18)12(9(2)17)15-16(13)3/h5-12,28H,4H2,1-3H3,(H,29,30)(H2,23,25,31);5-8,18H,4H2,1-3H3
InChIKeyZTBBBYUXJXPVQU-UHFFFAOYSA-N
MW681.82 g/mol
LogP6.32
Rot. Bonds9

About 1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone;4-[[1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid

1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone;4-[[1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid (PubChem CID 162212641) has the molecular formula C36H39N7O5S and a molecular weight of 681.82 g/mol. Its IUPAC name is 1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone;4-[[1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid.

Molecular Properties

Compound Name1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone;4-[[1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
PubChem CID162212641
Molecular FormulaC36H39N7O5S
Molecular Weight681.82 g/mol
Exact Mass681.27
IUPAC Name1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone;4-[[1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid
SMILESCCc1ccc(-c2c(O)c(C(C)=NNC(=S)Nc3ccc(C(=O)O)cc3)nn2C)cc1.CCc1ccc(-c2c(O)c(C(C)=O)nn2C)cc1
InChIInChI=1S/C22H23N5O3S.C14H16N2O2/c1-4-14-5-7-15(8-6-14)19-20(28)18(26-27(19)3)13(2)24-25-22(31)23-17-11-9-16(10-12-17)21(29)30;1-4-10-5-7-11(8-6-10)13-14(18)12(9(2)17)15-16(13)3/h5-12,28H,4H2,1-3H3,(H,29,30)(H2,23,25,31);5-8,18H,4H2,1-3H3
InChIKeyZTBBBYUXJXPVQU-UHFFFAOYSA-N
XLogP6.32
TPSA166.89 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500681.82
LogP ≤ 56.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone;4-[[1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid?
The IUPAC name of 1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone;4-[[1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid (CID 162212641) is 1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone;4-[[1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid.
What is the SMILES notation for 1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone;4-[[1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid?
The canonical SMILES for 1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone;4-[[1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid is CCc1ccc(-c2c(O)c(C(C)=NNC(=S)Nc3ccc(C(=O)O)cc3)nn2C)cc1.CCc1ccc(-c2c(O)c(C(C)=O)nn2C)cc1.
What is the InChIKey of 1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone;4-[[1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid?
The InChIKey is ZTBBBYUXJXPVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S.C14H16N2O2/c1-4-14-5-7-15(8-6-14)19-20(28)18(26-27(19)3)13(2)24-25-22(31)23-17-11-9-16(10-12-17)21(29)30;1-4-10-5-7-11(8-6-10)13-14(18)12(9(2)17)15-16(13)3/h5-12,28H,4H2,1-3H3,(H,29,30)(H2,23,25,31);5-8,18H,4H2,1-3H3.
What are the key properties of 1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone;4-[[1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid?
1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone;4-[[1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid has a molecular weight of 681.82 g/mol, XLogP of 6.32, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethanone;4-[[1-[5-(4-ethylphenyl)-4-hydroxy-1-methylpyrazol-3-yl]ethylideneamino]carbamothioylamino]benzoic acid is sourced from PubChem (CID 162212641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).