3-chloro-N-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

C21H19Cl3N6O2S — CID 66559703

IUPAC3-chloro-N-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NC(C)C)c1NC(=S)NC(=O)c1cc(Cl)nn1-c1ncccc1Cl
InChIInChI=1S/C21H19Cl3N6O2S/c1-10(2)26-19(31)13-8-12(22)7-11(3)17(13)27-21(33)28-20(32)15-9-16(24)29-30(15)18-14(23)5-4-6-25-18/h4-10H,1-3H3,(H,26,31)(H2,27,28,32,33)
InChIKeyWOCWDNPBJOCTNS-UHFFFAOYSA-N
MW525.85 g/mol
LogP4.80
Rot. Bonds5

About 3-chloro-N-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide

3-chloro-N-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (PubChem CID 66559703) has the molecular formula C21H19Cl3N6O2S and a molecular weight of 525.85 g/mol. Its IUPAC name is 3-chloro-N-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
PubChem CID66559703
Molecular FormulaC21H19Cl3N6O2S
Molecular Weight525.85 g/mol
Exact Mass524.04
IUPAC Name3-chloro-N-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
SMILESCc1cc(Cl)cc(C(=O)NC(C)C)c1NC(=S)NC(=O)c1cc(Cl)nn1-c1ncccc1Cl
InChIInChI=1S/C21H19Cl3N6O2S/c1-10(2)26-19(31)13-8-12(22)7-11(3)17(13)27-21(33)28-20(32)15-9-16(24)29-30(15)18-14(23)5-4-6-25-18/h4-10H,1-3H3,(H,26,31)(H2,27,28,32,33)
InChIKeyWOCWDNPBJOCTNS-UHFFFAOYSA-N
XLogP4.80
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.85
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 3-chloro-N-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The IUPAC name of 3-chloro-N-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (CID 66559703) is 3-chloro-N-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.
What is the SMILES notation for 3-chloro-N-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The canonical SMILES for 3-chloro-N-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is Cc1cc(Cl)cc(C(=O)NC(C)C)c1NC(=S)NC(=O)c1cc(Cl)nn1-c1ncccc1Cl.
What is the InChIKey of 3-chloro-N-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
The InChIKey is WOCWDNPBJOCTNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl3N6O2S/c1-10(2)26-19(31)13-8-12(22)7-11(3)17(13)27-21(33)28-20(32)15-9-16(24)29-30(15)18-14(23)5-4-6-25-18/h4-10H,1-3H3,(H,26,31)(H2,27,28,32,33).
What are the key properties of 3-chloro-N-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide?
3-chloro-N-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 525.85 g/mol, XLogP of 4.80, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-chloro-2-methyl-6-(propan-2-ylcarbamoyl)phenyl]carbamothioyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 66559703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).