N-[5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]formamide

C12H11Cl2N3OS — CID 22073363

IUPACN-[5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]formamide
SMILESCc1nn(C)c(Sc2ccc(Cl)cc2Cl)c1NC=O
InChIInChI=1S/C12H11Cl2N3OS/c1-7-11(15-6-18)12(17(2)16-7)19-10-4-3-8(13)5-9(10)14/h3-6H,1-2H3,(H,15,18)
InChIKeyBGVHYAHGAVDBEY-UHFFFAOYSA-N
MW316.21 g/mol
LogP3.75
Rot. Bonds4

About N-[5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]formamide

N-[5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]formamide (PubChem CID 22073363) has the molecular formula C12H11Cl2N3OS and a molecular weight of 316.21 g/mol. Its IUPAC name is N-[5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]formamide.

Molecular Properties

Compound NameN-[5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]formamide
PubChem CID22073363
Molecular FormulaC12H11Cl2N3OS
Molecular Weight316.21 g/mol
Exact Mass315.00
IUPAC NameN-[5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]formamide
SMILESCc1nn(C)c(Sc2ccc(Cl)cc2Cl)c1NC=O
InChIInChI=1S/C12H11Cl2N3OS/c1-7-11(15-6-18)12(17(2)16-7)19-10-4-3-8(13)5-9(10)14/h3-6H,1-2H3,(H,15,18)
InChIKeyBGVHYAHGAVDBEY-UHFFFAOYSA-N
XLogP3.75
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]formamide?
The IUPAC name of N-[5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]formamide (CID 22073363) is N-[5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]formamide.
What is the SMILES notation for N-[5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]formamide?
The canonical SMILES for N-[5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]formamide is Cc1nn(C)c(Sc2ccc(Cl)cc2Cl)c1NC=O.
What is the InChIKey of N-[5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]formamide?
The InChIKey is BGVHYAHGAVDBEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2N3OS/c1-7-11(15-6-18)12(17(2)16-7)19-10-4-3-8(13)5-9(10)14/h3-6H,1-2H3,(H,15,18).
What are the key properties of N-[5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]formamide?
N-[5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]formamide has a molecular weight of 316.21 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,4-dichlorophenyl)sulfanyl-1,3-dimethylpyrazol-4-yl]formamide is sourced from PubChem (CID 22073363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).