4-(3,5-dichloro-2-hydroxybenzoyl)-N-propan-2-ylpyrazole-1-carbothioamide

C14H13Cl2N3O2S — CID 4584575

IUPAC4-(3,5-dichloro-2-hydroxybenzoyl)-N-propan-2-ylpyrazole-1-carbothioamide
SMILESCC(C)NC(=S)n1cc(C(=O)c2cc(Cl)cc(Cl)c2O)cn1
InChIInChI=1S/C14H13Cl2N3O2S/c1-7(2)18-14(22)19-6-8(5-17-19)12(20)10-3-9(15)4-11(16)13(10)21/h3-7,21H,1-2H3,(H,18,22)
InChIKeyKOCFAFPUTOWAJB-UHFFFAOYSA-N
MW358.25 g/mol
LogP3.26
Rot. Bonds3

About 4-(3,5-dichloro-2-hydroxybenzoyl)-N-propan-2-ylpyrazole-1-carbothioamide

4-(3,5-dichloro-2-hydroxybenzoyl)-N-propan-2-ylpyrazole-1-carbothioamide (PubChem CID 4584575) has the molecular formula C14H13Cl2N3O2S and a molecular weight of 358.25 g/mol. Its IUPAC name is 4-(3,5-dichloro-2-hydroxybenzoyl)-N-propan-2-ylpyrazole-1-carbothioamide.

Molecular Properties

Compound Name4-(3,5-dichloro-2-hydroxybenzoyl)-N-propan-2-ylpyrazole-1-carbothioamide
PubChem CID4584575
Molecular FormulaC14H13Cl2N3O2S
Molecular Weight358.25 g/mol
Exact Mass357.01
IUPAC Name4-(3,5-dichloro-2-hydroxybenzoyl)-N-propan-2-ylpyrazole-1-carbothioamide
SMILESCC(C)NC(=S)n1cc(C(=O)c2cc(Cl)cc(Cl)c2O)cn1
InChIInChI=1S/C14H13Cl2N3O2S/c1-7(2)18-14(22)19-6-8(5-17-19)12(20)10-3-9(15)4-11(16)13(10)21/h3-7,21H,1-2H3,(H,18,22)
InChIKeyKOCFAFPUTOWAJB-UHFFFAOYSA-N
XLogP3.26
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.25
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dichloro-2-hydroxybenzoyl)-N-propan-2-ylpyrazole-1-carbothioamide?
The IUPAC name of 4-(3,5-dichloro-2-hydroxybenzoyl)-N-propan-2-ylpyrazole-1-carbothioamide (CID 4584575) is 4-(3,5-dichloro-2-hydroxybenzoyl)-N-propan-2-ylpyrazole-1-carbothioamide.
What is the SMILES notation for 4-(3,5-dichloro-2-hydroxybenzoyl)-N-propan-2-ylpyrazole-1-carbothioamide?
The canonical SMILES for 4-(3,5-dichloro-2-hydroxybenzoyl)-N-propan-2-ylpyrazole-1-carbothioamide is CC(C)NC(=S)n1cc(C(=O)c2cc(Cl)cc(Cl)c2O)cn1.
What is the InChIKey of 4-(3,5-dichloro-2-hydroxybenzoyl)-N-propan-2-ylpyrazole-1-carbothioamide?
The InChIKey is KOCFAFPUTOWAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3O2S/c1-7(2)18-14(22)19-6-8(5-17-19)12(20)10-3-9(15)4-11(16)13(10)21/h3-7,21H,1-2H3,(H,18,22).
What are the key properties of 4-(3,5-dichloro-2-hydroxybenzoyl)-N-propan-2-ylpyrazole-1-carbothioamide?
4-(3,5-dichloro-2-hydroxybenzoyl)-N-propan-2-ylpyrazole-1-carbothioamide has a molecular weight of 358.25 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dichloro-2-hydroxybenzoyl)-N-propan-2-ylpyrazole-1-carbothioamide is sourced from PubChem (CID 4584575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).