2-(3-chloro-4-methylphenyl)-5-propan-2-yl-1H-pyrazole-3-thione

C13H15ClN2S — CID 63487874

IUPAC2-(3-chloro-4-methylphenyl)-5-propan-2-yl-1H-pyrazole-3-thione
SMILESCc1ccc(-n2[nH]c(C(C)C)cc2=S)cc1Cl
InChIInChI=1S/C13H15ClN2S/c1-8(2)12-7-13(17)16(15-12)10-5-4-9(3)11(14)6-10/h4-8,15H,1-3H3
InChIKeySWCQHUGRWLMQTN-UHFFFAOYSA-N
MW266.80 g/mol
LogP4.62
Rot. Bonds2

About 2-(3-chloro-4-methylphenyl)-5-propan-2-yl-1H-pyrazole-3-thione

2-(3-chloro-4-methylphenyl)-5-propan-2-yl-1H-pyrazole-3-thione (PubChem CID 63487874) has the molecular formula C13H15ClN2S and a molecular weight of 266.80 g/mol. Its IUPAC name is 2-(3-chloro-4-methylphenyl)-5-propan-2-yl-1H-pyrazole-3-thione.

Molecular Properties

Compound Name2-(3-chloro-4-methylphenyl)-5-propan-2-yl-1H-pyrazole-3-thione
PubChem CID63487874
Molecular FormulaC13H15ClN2S
Molecular Weight266.80 g/mol
Exact Mass266.06
IUPAC Name2-(3-chloro-4-methylphenyl)-5-propan-2-yl-1H-pyrazole-3-thione
SMILESCc1ccc(-n2[nH]c(C(C)C)cc2=S)cc1Cl
InChIInChI=1S/C13H15ClN2S/c1-8(2)12-7-13(17)16(15-12)10-5-4-9(3)11(14)6-10/h4-8,15H,1-3H3
InChIKeySWCQHUGRWLMQTN-UHFFFAOYSA-N
XLogP4.62
TPSA20.72 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.80
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2-(3-chloro-4-methylphenyl)-5-propan-2-yl-1H-pyrazole-3-thione?
The IUPAC name of 2-(3-chloro-4-methylphenyl)-5-propan-2-yl-1H-pyrazole-3-thione (CID 63487874) is 2-(3-chloro-4-methylphenyl)-5-propan-2-yl-1H-pyrazole-3-thione.
What is the SMILES notation for 2-(3-chloro-4-methylphenyl)-5-propan-2-yl-1H-pyrazole-3-thione?
The canonical SMILES for 2-(3-chloro-4-methylphenyl)-5-propan-2-yl-1H-pyrazole-3-thione is Cc1ccc(-n2[nH]c(C(C)C)cc2=S)cc1Cl.
What is the InChIKey of 2-(3-chloro-4-methylphenyl)-5-propan-2-yl-1H-pyrazole-3-thione?
The InChIKey is SWCQHUGRWLMQTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN2S/c1-8(2)12-7-13(17)16(15-12)10-5-4-9(3)11(14)6-10/h4-8,15H,1-3H3.
What are the key properties of 2-(3-chloro-4-methylphenyl)-5-propan-2-yl-1H-pyrazole-3-thione?
2-(3-chloro-4-methylphenyl)-5-propan-2-yl-1H-pyrazole-3-thione has a molecular weight of 266.80 g/mol, XLogP of 4.62, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-4-methylphenyl)-5-propan-2-yl-1H-pyrazole-3-thione is sourced from PubChem (CID 63487874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).