N,N-dimethyl-N'-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-(3-methylthiophen-2-yl)ethane-1,2-diamine

C17H26N4S — CID 46987984

IUPACN,N-dimethyl-N'-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-(3-methylthiophen-2-yl)ethane-1,2-diamine
SMILESC=CCn1cc(CNCC(c2sccc2C)N(C)C)c(C)n1
InChIInChI=1S/C17H26N4S/c1-6-8-21-12-15(14(3)19-21)10-18-11-16(20(4)5)17-13(2)7-9-22-17/h6-7,9,12,16,18H,1,8,10-11H2,2-5H3
InChIKeyBFKBNXYOFPLNHD-UHFFFAOYSA-N
MW318.49 g/mol
LogP3.14
Rot. Bonds8

About N,N-dimethyl-N'-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-(3-methylthiophen-2-yl)ethane-1,2-diamine

N,N-dimethyl-N'-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-(3-methylthiophen-2-yl)ethane-1,2-diamine (PubChem CID 46987984) has the molecular formula C17H26N4S and a molecular weight of 318.49 g/mol. Its IUPAC name is N,N-dimethyl-N'-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-(3-methylthiophen-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN,N-dimethyl-N'-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-(3-methylthiophen-2-yl)ethane-1,2-diamine
PubChem CID46987984
Molecular FormulaC17H26N4S
Molecular Weight318.49 g/mol
Exact Mass318.19
IUPAC NameN,N-dimethyl-N'-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-(3-methylthiophen-2-yl)ethane-1,2-diamine
SMILESC=CCn1cc(CNCC(c2sccc2C)N(C)C)c(C)n1
InChIInChI=1S/C17H26N4S/c1-6-8-21-12-15(14(3)19-21)10-18-11-16(20(4)5)17-13(2)7-9-22-17/h6-7,9,12,16,18H,1,8,10-11H2,2-5H3
InChIKeyBFKBNXYOFPLNHD-UHFFFAOYSA-N
XLogP3.14
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.49
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N,N-dimethyl-N'-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-(3-methylthiophen-2-yl)ethane-1,2-diamine 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

(1R)-1-(1-methylimidazol-2-yl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethanol
CID 94595327
(1S)-1-(1-methylimidazol-2-yl)-2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethanol
CID 94595326
N-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine
CID 46991536
N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine
CID 46990128
N-[(3-chloro-2,6-difluorophenyl)methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine
CID 46993041
N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(2H-triazol-4-ylsulfanyl)ethanamine
CID 46988532
N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-3-(1,2,4-triazol-1-yl)propan-1-amine
CID 46995894
1-(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine
CID 46986039
N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-(1-prop-2-enylpyrrolidin-3-yl)methanamine
CID 46989875
N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-2-(1-phenylpyrazol-4-yl)ethanamine
CID 46993306
N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-amine
CID 46988170
3-[2-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methylamino]ethyl]-2H-phthalazine-1,4-dione
CID 46982598

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-(3-methylthiophen-2-yl)ethane-1,2-diamine?
The IUPAC name of N,N-dimethyl-N'-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-(3-methylthiophen-2-yl)ethane-1,2-diamine (CID 46987984) is N,N-dimethyl-N'-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-(3-methylthiophen-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N,N-dimethyl-N'-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-(3-methylthiophen-2-yl)ethane-1,2-diamine?
The canonical SMILES for N,N-dimethyl-N'-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-(3-methylthiophen-2-yl)ethane-1,2-diamine is C=CCn1cc(CNCC(c2sccc2C)N(C)C)c(C)n1.
What is the InChIKey of N,N-dimethyl-N'-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-(3-methylthiophen-2-yl)ethane-1,2-diamine?
The InChIKey is BFKBNXYOFPLNHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4S/c1-6-8-21-12-15(14(3)19-21)10-18-11-16(20(4)5)17-13(2)7-9-22-17/h6-7,9,12,16,18H,1,8,10-11H2,2-5H3.
What are the key properties of N,N-dimethyl-N'-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-(3-methylthiophen-2-yl)ethane-1,2-diamine?
N,N-dimethyl-N'-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-(3-methylthiophen-2-yl)ethane-1,2-diamine has a molecular weight of 318.49 g/mol, XLogP of 3.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-1-(3-methylthiophen-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 46987984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).