dimethyl-oxo-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]imino-λ6-sulfane

C15H21N3OS — CID 167915093

IUPACdimethyl-oxo-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]imino-λ6-sulfane
SMILESCC(C)c1ccc(Cn2cc(N=S(C)(C)=O)cn2)cc1
InChIInChI=1S/C15H21N3OS/c1-12(2)14-7-5-13(6-8-14)10-18-11-15(9-16-18)17-20(3,4)19/h5-9,11-12H,10H2,1-4H3
InChIKeyULVJRSCGRHAVCL-UHFFFAOYSA-N
MW291.42 g/mol
LogP3.41
Rot. Bonds4

About dimethyl-oxo-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]imino-λ6-sulfane

dimethyl-oxo-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]imino-λ6-sulfane (PubChem CID 167915093) has the molecular formula C15H21N3OS and a molecular weight of 291.42 g/mol. Its IUPAC name is dimethyl-oxo-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]imino-λ6-sulfane.

Molecular Properties

Compound Namedimethyl-oxo-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]imino-λ6-sulfane
PubChem CID167915093
Molecular FormulaC15H21N3OS
Molecular Weight291.42 g/mol
Exact Mass291.14
IUPAC Namedimethyl-oxo-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]imino-λ6-sulfane
SMILESCC(C)c1ccc(Cn2cc(N=S(C)(C)=O)cn2)cc1
InChIInChI=1S/C15H21N3OS/c1-12(2)14-7-5-13(6-8-14)10-18-11-15(9-16-18)17-20(3,4)19/h5-9,11-12H,10H2,1-4H3
InChIKeyULVJRSCGRHAVCL-UHFFFAOYSA-N
XLogP3.41
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl-oxo-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]imino-λ6-sulfane?
The IUPAC name of dimethyl-oxo-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]imino-λ6-sulfane (CID 167915093) is dimethyl-oxo-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]imino-λ6-sulfane.
What is the SMILES notation for dimethyl-oxo-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]imino-λ6-sulfane?
The canonical SMILES for dimethyl-oxo-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]imino-λ6-sulfane is CC(C)c1ccc(Cn2cc(N=S(C)(C)=O)cn2)cc1.
What is the InChIKey of dimethyl-oxo-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]imino-λ6-sulfane?
The InChIKey is ULVJRSCGRHAVCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3OS/c1-12(2)14-7-5-13(6-8-14)10-18-11-15(9-16-18)17-20(3,4)19/h5-9,11-12H,10H2,1-4H3.
What are the key properties of dimethyl-oxo-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]imino-λ6-sulfane?
dimethyl-oxo-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]imino-λ6-sulfane has a molecular weight of 291.42 g/mol, XLogP of 3.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-oxo-[1-[(4-propan-2-ylphenyl)methyl]pyrazol-4-yl]imino-λ6-sulfane is sourced from PubChem (CID 167915093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).