1-[4-bromo-2-methyl-5-(4-methylsulfanylphenyl)pyrazol-3-yl]-N-methylmethanamine

C13H16BrN3S — CID 84607147

IUPAC1-[4-bromo-2-methyl-5-(4-methylsulfanylphenyl)pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1c(Br)c(-c2ccc(SC)cc2)nn1C
InChIInChI=1S/C13H16BrN3S/c1-15-8-11-12(14)13(16-17(11)2)9-4-6-10(18-3)7-5-9/h4-7,15H,8H2,1-3H3
InChIKeyMONDVIVFGQPDIP-UHFFFAOYSA-N
MW326.26 g/mol
LogP3.29
Rot. Bonds4

About 1-[4-bromo-2-methyl-5-(4-methylsulfanylphenyl)pyrazol-3-yl]-N-methylmethanamine

1-[4-bromo-2-methyl-5-(4-methylsulfanylphenyl)pyrazol-3-yl]-N-methylmethanamine (PubChem CID 84607147) has the molecular formula C13H16BrN3S and a molecular weight of 326.26 g/mol. Its IUPAC name is 1-[4-bromo-2-methyl-5-(4-methylsulfanylphenyl)pyrazol-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-bromo-2-methyl-5-(4-methylsulfanylphenyl)pyrazol-3-yl]-N-methylmethanamine
PubChem CID84607147
Molecular FormulaC13H16BrN3S
Molecular Weight326.26 g/mol
Exact Mass325.02
IUPAC Name1-[4-bromo-2-methyl-5-(4-methylsulfanylphenyl)pyrazol-3-yl]-N-methylmethanamine
SMILESCNCc1c(Br)c(-c2ccc(SC)cc2)nn1C
InChIInChI=1S/C13H16BrN3S/c1-15-8-11-12(14)13(16-17(11)2)9-4-6-10(18-3)7-5-9/h4-7,15H,8H2,1-3H3
InChIKeyMONDVIVFGQPDIP-UHFFFAOYSA-N
XLogP3.29
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-bromo-5-(2,3-dihydro-1H-inden-5-yl)-2-methylpyrazol-3-yl]-N-methylmethanamine
CID 84604321
1-[4-bromo-2-methyl-5-(2-methyl-1,3-benzoxazol-5-yl)pyrazol-3-yl]-N-methylmethanamine
CID 84610335
2-[5-(1,3-benzoxazol-6-yl)-4-bromo-2-methylpyrazol-3-yl]-N-methylethanamine
CID 84610340
4-bromo-1-methyl-3-(4-propan-2-ylsulfanylphenyl)pyrazol-5-amine
CID 84607109
4-bromo-3-(4-chlorophenyl)-1,5-dimethylpyrazole
CID 83746918
N-methyl-1-[2-(4-methylsulfanylphenyl)-1H-imidazol-5-yl]methanamine
CID 106849874
1-[4-bromo-5-(3-chloro-4-fluorophenyl)-1-methylpyrazol-3-yl]-N-methylmethanamine
CID 84609488
N-methyl-1-(2-methylindazol-3-yl)methanamine
CID 84717612
4-[4-bromo-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]pyridine
CID 90240870
ethane;1-methylsulfanyl-4-(4-methylsulfanylphenyl)benzene
CID 143577780
5-(chloromethyl)-3-(4-chlorophenyl)-1,4-dimethylpyrazole
CID 69280234
N-methyl-1-[2-(4-methylsulfanylphenyl)-4-propan-2-yl-1,3-thiazol-5-yl]methanamine
CID 106849680

Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-methyl-5-(4-methylsulfanylphenyl)pyrazol-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-bromo-2-methyl-5-(4-methylsulfanylphenyl)pyrazol-3-yl]-N-methylmethanamine (CID 84607147) is 1-[4-bromo-2-methyl-5-(4-methylsulfanylphenyl)pyrazol-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-bromo-2-methyl-5-(4-methylsulfanylphenyl)pyrazol-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-bromo-2-methyl-5-(4-methylsulfanylphenyl)pyrazol-3-yl]-N-methylmethanamine is CNCc1c(Br)c(-c2ccc(SC)cc2)nn1C.
What is the InChIKey of 1-[4-bromo-2-methyl-5-(4-methylsulfanylphenyl)pyrazol-3-yl]-N-methylmethanamine?
The InChIKey is MONDVIVFGQPDIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrN3S/c1-15-8-11-12(14)13(16-17(11)2)9-4-6-10(18-3)7-5-9/h4-7,15H,8H2,1-3H3.
What are the key properties of 1-[4-bromo-2-methyl-5-(4-methylsulfanylphenyl)pyrazol-3-yl]-N-methylmethanamine?
1-[4-bromo-2-methyl-5-(4-methylsulfanylphenyl)pyrazol-3-yl]-N-methylmethanamine has a molecular weight of 326.26 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-methyl-5-(4-methylsulfanylphenyl)pyrazol-3-yl]-N-methylmethanamine is sourced from PubChem (CID 84607147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).