N-[(4-tert-butylphenyl)methyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carbothioamide

C19H25N3S — CID 14536096

IUPACN-[(4-tert-butylphenyl)methyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carbothioamide
SMILESCn1nc2c(c1C(=S)NCc1ccc(C(C)(C)C)cc1)CCC2
InChIInChI=1S/C19H25N3S/c1-19(2,3)14-10-8-13(9-11-14)12-20-18(23)17-15-6-5-7-16(15)21-22(17)4/h8-11H,5-7,12H2,1-4H3,(H,20,23)
InChIKeyNGPAJMBVPQGDKT-UHFFFAOYSA-N
MW327.50 g/mol
LogP3.67
Rot. Bonds3

About N-[(4-tert-butylphenyl)methyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carbothioamide

N-[(4-tert-butylphenyl)methyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carbothioamide (PubChem CID 14536096) has the molecular formula C19H25N3S and a molecular weight of 327.50 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carbothioamide.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carbothioamide
PubChem CID14536096
Molecular FormulaC19H25N3S
Molecular Weight327.50 g/mol
Exact Mass327.18
IUPAC NameN-[(4-tert-butylphenyl)methyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carbothioamide
SMILESCn1nc2c(c1C(=S)NCc1ccc(C(C)(C)C)cc1)CCC2
InChIInChI=1S/C19H25N3S/c1-19(2,3)14-10-8-13(9-11-14)12-20-18(23)17-15-6-5-7-16(15)21-22(17)4/h8-11H,5-7,12H2,1-4H3,(H,20,23)
InChIKeyNGPAJMBVPQGDKT-UHFFFAOYSA-N
XLogP3.67
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.50
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 N-[(4-tert-butylphenyl)methyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carbothioamide?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carbothioamide (CID 14536096) is N-[(4-tert-butylphenyl)methyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carbothioamide.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carbothioamide?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carbothioamide is Cn1nc2c(c1C(=S)NCc1ccc(C(C)(C)C)cc1)CCC2.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carbothioamide?
The InChIKey is NGPAJMBVPQGDKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3S/c1-19(2,3)14-10-8-13(9-11-14)12-20-18(23)17-15-6-5-7-16(15)21-22(17)4/h8-11H,5-7,12H2,1-4H3,(H,20,23).
What are the key properties of N-[(4-tert-butylphenyl)methyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carbothioamide?
N-[(4-tert-butylphenyl)methyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carbothioamide has a molecular weight of 327.50 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carbothioamide is sourced from PubChem (CID 14536096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).