N-[(5-bromothiophen-3-yl)methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylethane-1,2-diamine

C13H19BrN4S — CID 79579106

IUPACN-[(5-bromothiophen-3-yl)methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylethane-1,2-diamine
SMILESCc1c(C(CN)N(C)Cc2csc(Br)c2)cnn1C
InChIInChI=1S/C13H19BrN4S/c1-9-11(6-16-18(9)3)12(5-15)17(2)7-10-4-13(14)19-8-10/h4,6,8,12H,5,7,15H2,1-3H3
InChIKeySMIHDMZGSKTQKY-UHFFFAOYSA-N
MW343.29 g/mol
LogP2.68
Rot. Bonds5

About N-[(5-bromothiophen-3-yl)methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylethane-1,2-diamine

N-[(5-bromothiophen-3-yl)methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylethane-1,2-diamine (PubChem CID 79579106) has the molecular formula C13H19BrN4S and a molecular weight of 343.29 g/mol. Its IUPAC name is N-[(5-bromothiophen-3-yl)methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(5-bromothiophen-3-yl)methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylethane-1,2-diamine
PubChem CID79579106
Molecular FormulaC13H19BrN4S
Molecular Weight343.29 g/mol
Exact Mass342.05
IUPAC NameN-[(5-bromothiophen-3-yl)methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylethane-1,2-diamine
SMILESCc1c(C(CN)N(C)Cc2csc(Br)c2)cnn1C
InChIInChI=1S/C13H19BrN4S/c1-9-11(6-16-18(9)3)12(5-15)17(2)7-10-4-13(14)19-8-10/h4,6,8,12H,5,7,15H2,1-3H3
InChIKeySMIHDMZGSKTQKY-UHFFFAOYSA-N
XLogP2.68
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylethane-1,2-diamine?
The IUPAC name of N-[(5-bromothiophen-3-yl)methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylethane-1,2-diamine (CID 79579106) is N-[(5-bromothiophen-3-yl)methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylethane-1,2-diamine.
What is the SMILES notation for N-[(5-bromothiophen-3-yl)methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylethane-1,2-diamine?
The canonical SMILES for N-[(5-bromothiophen-3-yl)methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylethane-1,2-diamine is Cc1c(C(CN)N(C)Cc2csc(Br)c2)cnn1C.
What is the InChIKey of N-[(5-bromothiophen-3-yl)methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylethane-1,2-diamine?
The InChIKey is SMIHDMZGSKTQKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4S/c1-9-11(6-16-18(9)3)12(5-15)17(2)7-10-4-13(14)19-8-10/h4,6,8,12H,5,7,15H2,1-3H3.
What are the key properties of N-[(5-bromothiophen-3-yl)methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylethane-1,2-diamine?
N-[(5-bromothiophen-3-yl)methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylethane-1,2-diamine has a molecular weight of 343.29 g/mol, XLogP of 2.68, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-3-yl)methyl]-1-(1,5-dimethylpyrazol-4-yl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 79579106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).