5-(4-chlorophenyl)-N'-cyclopropyl-1-(2,4-dichlorophenyl)-N-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazole-3-carboximidamide

C23H22Cl3N5O2S — CID 118470623

IUPAC5-(4-chlorophenyl)-N'-cyclopropyl-1-(2,4-dichlorophenyl)-N-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazole-3-carboximidamide
SMILESO=S1(=O)CCN(N/C(=N/C2CC2)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3Cl)n2)CC1
InChIInChI=1S/C23H22Cl3N5O2S/c24-16-3-1-15(2-4-16)22-14-20(28-31(22)21-8-5-17(25)13-19(21)26)23(27-18-6-7-18)29-30-9-11-34(32,33)12-10-30/h1-5,8,13-14,18H,6-7,9-12H2,(H,27,29)
InChIKeyOKGZWCPWGFTWLC-UHFFFAOYSA-N
MW538.89 g/mol
LogP4.64
Rot. Bonds5

About 5-(4-chlorophenyl)-N'-cyclopropyl-1-(2,4-dichlorophenyl)-N-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazole-3-carboximidamide

5-(4-chlorophenyl)-N'-cyclopropyl-1-(2,4-dichlorophenyl)-N-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazole-3-carboximidamide (PubChem CID 118470623) has the molecular formula C23H22Cl3N5O2S and a molecular weight of 538.89 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-N'-cyclopropyl-1-(2,4-dichlorophenyl)-N-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazole-3-carboximidamide.

Molecular Properties

Compound Name5-(4-chlorophenyl)-N'-cyclopropyl-1-(2,4-dichlorophenyl)-N-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazole-3-carboximidamide
PubChem CID118470623
Molecular FormulaC23H22Cl3N5O2S
Molecular Weight538.89 g/mol
Exact Mass537.06
IUPAC Name5-(4-chlorophenyl)-N'-cyclopropyl-1-(2,4-dichlorophenyl)-N-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazole-3-carboximidamide
SMILESO=S1(=O)CCN(N/C(=N/C2CC2)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3Cl)n2)CC1
InChIInChI=1S/C23H22Cl3N5O2S/c24-16-3-1-15(2-4-16)22-14-20(28-31(22)21-8-5-17(25)13-19(21)26)23(27-18-6-7-18)29-30-9-11-34(32,33)12-10-30/h1-5,8,13-14,18H,6-7,9-12H2,(H,27,29)
InChIKeyOKGZWCPWGFTWLC-UHFFFAOYSA-N
XLogP4.64
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.89
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-N'-cyclopropyl-1-(2,4-dichlorophenyl)-N-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazole-3-carboximidamide?
The IUPAC name of 5-(4-chlorophenyl)-N'-cyclopropyl-1-(2,4-dichlorophenyl)-N-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazole-3-carboximidamide (CID 118470623) is 5-(4-chlorophenyl)-N'-cyclopropyl-1-(2,4-dichlorophenyl)-N-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazole-3-carboximidamide.
What is the SMILES notation for 5-(4-chlorophenyl)-N'-cyclopropyl-1-(2,4-dichlorophenyl)-N-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazole-3-carboximidamide?
The canonical SMILES for 5-(4-chlorophenyl)-N'-cyclopropyl-1-(2,4-dichlorophenyl)-N-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazole-3-carboximidamide is O=S1(=O)CCN(N/C(=N/C2CC2)c2cc(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3Cl)n2)CC1.
What is the InChIKey of 5-(4-chlorophenyl)-N'-cyclopropyl-1-(2,4-dichlorophenyl)-N-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazole-3-carboximidamide?
The InChIKey is OKGZWCPWGFTWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl3N5O2S/c24-16-3-1-15(2-4-16)22-14-20(28-31(22)21-8-5-17(25)13-19(21)26)23(27-18-6-7-18)29-30-9-11-34(32,33)12-10-30/h1-5,8,13-14,18H,6-7,9-12H2,(H,27,29).
What are the key properties of 5-(4-chlorophenyl)-N'-cyclopropyl-1-(2,4-dichlorophenyl)-N-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazole-3-carboximidamide?
5-(4-chlorophenyl)-N'-cyclopropyl-1-(2,4-dichlorophenyl)-N-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazole-3-carboximidamide has a molecular weight of 538.89 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-N'-cyclopropyl-1-(2,4-dichlorophenyl)-N-(1,1-dioxo-1,4-thiazinan-4-yl)pyrazole-3-carboximidamide is sourced from PubChem (CID 118470623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).