2-[(3-chlorophenyl)methyl]-5-phenyl-1H-pyrazole-3-thione

C16H13ClN2S — CID 63488213

IUPAC2-[(3-chlorophenyl)methyl]-5-phenyl-1H-pyrazole-3-thione
SMILESS=c1cc(-c2ccccc2)[nH]n1Cc1cccc(Cl)c1
InChIInChI=1S/C16H13ClN2S/c17-14-8-4-5-12(9-14)11-19-16(20)10-15(18-19)13-6-2-1-3-7-13/h1-10,18H,11H2
InChIKeyBMDPQQFVDQAURN-UHFFFAOYSA-N
MW300.81 g/mol
LogP4.91
Rot. Bonds3

About 2-[(3-chlorophenyl)methyl]-5-phenyl-1H-pyrazole-3-thione

2-[(3-chlorophenyl)methyl]-5-phenyl-1H-pyrazole-3-thione (PubChem CID 63488213) has the molecular formula C16H13ClN2S and a molecular weight of 300.81 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-5-phenyl-1H-pyrazole-3-thione.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methyl]-5-phenyl-1H-pyrazole-3-thione
PubChem CID63488213
Molecular FormulaC16H13ClN2S
Molecular Weight300.81 g/mol
Exact Mass300.05
IUPAC Name2-[(3-chlorophenyl)methyl]-5-phenyl-1H-pyrazole-3-thione
SMILESS=c1cc(-c2ccccc2)[nH]n1Cc1cccc(Cl)c1
InChIInChI=1S/C16H13ClN2S/c17-14-8-4-5-12(9-14)11-19-16(20)10-15(18-19)13-6-2-1-3-7-13/h1-10,18H,11H2
InChIKeyBMDPQQFVDQAURN-UHFFFAOYSA-N
XLogP4.91
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chlorophenyl)methyl]-5-methyl-4-phenyl-1H-pyrazol-3-one
CID 22769211
2-[(3-chlorophenyl)methyl]-5-(4-methylphenyl)-1H-1,2,4-triazole-3-thione
CID 59903084
2-benzyl-5-(trifluoromethyl)-1H-pyrazole-3-thione
CID 62409456
2-[(3-chlorophenyl)methyl]-5-phenyltetrazole
CID 7278082
N-[[2-[(3-chlorophenyl)methyl]-5-phenyltriazol-4-yl]methyl]-1-phenylmethanamine
CID 124895280
4-benzyl-1-[(3-chlorophenyl)methyl]piperidine
CID 785748
(5S)-1-[(3-chlorophenyl)methyl]-5-phenylimidazolidin-2-one
CID 124677204
1-[(3-chlorophenyl)methyl]-2-sulfanylidenepyrimidin-4-one
CID 62533456
1-[(3-chlorophenyl)methyl]pyrrolidine
CID 12738005
2-[(3-bromophenyl)methyl]-5-tert-butyl-1H-pyrazole-3-thione
CID 55196953
3-[(3-chlorophenyl)methyl]-4-(hydroxymethyl)-1H-imidazole-2-thione
CID 66148444
1-[(3-chlorophenyl)methyl]-4-[(4-chlorophenyl)methyl]piperazine;oxalic acid
CID 2874542

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methyl]-5-phenyl-1H-pyrazole-3-thione?
The IUPAC name of 2-[(3-chlorophenyl)methyl]-5-phenyl-1H-pyrazole-3-thione (CID 63488213) is 2-[(3-chlorophenyl)methyl]-5-phenyl-1H-pyrazole-3-thione.
What is the SMILES notation for 2-[(3-chlorophenyl)methyl]-5-phenyl-1H-pyrazole-3-thione?
The canonical SMILES for 2-[(3-chlorophenyl)methyl]-5-phenyl-1H-pyrazole-3-thione is S=c1cc(-c2ccccc2)[nH]n1Cc1cccc(Cl)c1.
What is the InChIKey of 2-[(3-chlorophenyl)methyl]-5-phenyl-1H-pyrazole-3-thione?
The InChIKey is BMDPQQFVDQAURN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2S/c17-14-8-4-5-12(9-14)11-19-16(20)10-15(18-19)13-6-2-1-3-7-13/h1-10,18H,11H2.
What are the key properties of 2-[(3-chlorophenyl)methyl]-5-phenyl-1H-pyrazole-3-thione?
2-[(3-chlorophenyl)methyl]-5-phenyl-1H-pyrazole-3-thione has a molecular weight of 300.81 g/mol, XLogP of 4.91, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methyl]-5-phenyl-1H-pyrazole-3-thione is sourced from PubChem (CID 63488213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).