3-[1,5-bis(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propane-1-thiol

C27H28N2S — CID 141136451

IUPAC3-[1,5-bis(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propane-1-thiol
SMILESCc1ccc(-c2cc(CC(CS)c3cccc(C)c3)nn2-c2ccc(C)cc2)cc1
InChIInChI=1S/C27H28N2S/c1-19-7-11-22(12-8-19)27-17-25(28-29(27)26-13-9-20(2)10-14-26)16-24(18-30)23-6-4-5-21(3)15-23/h4-15,17,24,30H,16,18H2,1-3H3
InChIKeyDDEFWVRQVHUGGG-UHFFFAOYSA-N
MW412.60 g/mol
LogP6.72
Rot. Bonds6

About 3-[1,5-bis(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propane-1-thiol

3-[1,5-bis(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propane-1-thiol (PubChem CID 141136451) has the molecular formula C27H28N2S and a molecular weight of 412.60 g/mol. Its IUPAC name is 3-[1,5-bis(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propane-1-thiol.

Molecular Properties

Compound Name3-[1,5-bis(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propane-1-thiol
PubChem CID141136451
Molecular FormulaC27H28N2S
Molecular Weight412.60 g/mol
Exact Mass412.20
IUPAC Name3-[1,5-bis(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propane-1-thiol
SMILESCc1ccc(-c2cc(CC(CS)c3cccc(C)c3)nn2-c2ccc(C)cc2)cc1
InChIInChI=1S/C27H28N2S/c1-19-7-11-22(12-8-19)27-17-25(28-29(27)26-13-9-20(2)10-14-26)16-24(18-30)23-6-4-5-21(3)15-23/h4-15,17,24,30H,16,18H2,1-3H3
InChIKeyDDEFWVRQVHUGGG-UHFFFAOYSA-N
XLogP6.72
TPSA17.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.60
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-[1,5-bis(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propane-1-thiol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(4-hydroxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanamide
CID 142851628
ethyl 3-[5-(4-bromophenyl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoate
CID 23568904
2-(3-methylphenyl)-3-[1-(4-methylphenyl)-5-[4-[methyl(propan-2-yl)amino]phenyl]pyrazol-3-yl]propanoic acid
CID 22171016
5-[3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propyl]sulfanyl-1H-1,2,4-triazole
CID 22171087
3-[5-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoic acid
CID 11743963
3-(bromomethyl)-1-(4-methylphenyl)-5-phenylpyrazole
CID 11404650
3-[1-(4-methoxyphenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(4-methylphenyl)propanal
CID 142851613
[3-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propanoyl]oxyazanium
CID 147689393
2-(3-methylphenyl)-3-[5-(4-phenylmethoxyphenyl)-1-[4-(trifluoromethoxy)phenyl]pyrazol-3-yl]propanoic acid
CID 22171107
(E)-5-[5-(3,4-dichlorophenyl)-1-(4-methoxyphenyl)pyrazol-3-yl]-4-(3-methylphenyl)pent-2-enoic acid
CID 22171026
3-[1-(3,4-dichlorophenyl)-5-(4-methylphenyl)pyrazol-3-yl]-2-(3-iodophenyl)propanoic acid
CID 10370933
3-methyl-1,5-bis(4-methylphenyl)pyrazole
CID 59881727

Frequently Asked Questions

What is the IUPAC name of 3-[1,5-bis(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propane-1-thiol?
The IUPAC name of 3-[1,5-bis(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propane-1-thiol (CID 141136451) is 3-[1,5-bis(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propane-1-thiol.
What is the SMILES notation for 3-[1,5-bis(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propane-1-thiol?
The canonical SMILES for 3-[1,5-bis(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propane-1-thiol is Cc1ccc(-c2cc(CC(CS)c3cccc(C)c3)nn2-c2ccc(C)cc2)cc1.
What is the InChIKey of 3-[1,5-bis(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propane-1-thiol?
The InChIKey is DDEFWVRQVHUGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2S/c1-19-7-11-22(12-8-19)27-17-25(28-29(27)26-13-9-20(2)10-14-26)16-24(18-30)23-6-4-5-21(3)15-23/h4-15,17,24,30H,16,18H2,1-3H3.
What are the key properties of 3-[1,5-bis(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propane-1-thiol?
3-[1,5-bis(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propane-1-thiol has a molecular weight of 412.60 g/mol, XLogP of 6.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1,5-bis(4-methylphenyl)pyrazol-3-yl]-2-(3-methylphenyl)propane-1-thiol is sourced from PubChem (CID 141136451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).