5-N-[(5-bromothiophen-3-yl)methyl]-5-N,1-dimethyl-3-propylpyrazole-4,5-diamine

C13H19BrN4S — CID 66019454

IUPAC5-N-[(5-bromothiophen-3-yl)methyl]-5-N,1-dimethyl-3-propylpyrazole-4,5-diamine
SMILESCCCc1nn(C)c(N(C)Cc2csc(Br)c2)c1N
InChIInChI=1S/C13H19BrN4S/c1-4-5-10-12(15)13(18(3)16-10)17(2)7-9-6-11(14)19-8-9/h6,8H,4-5,7,15H2,1-3H3
InChIKeyZRVLFVQBPAHNGK-UHFFFAOYSA-N
MW343.29 g/mol
LogP3.42
Rot. Bonds5

About 5-N-[(5-bromothiophen-3-yl)methyl]-5-N,1-dimethyl-3-propylpyrazole-4,5-diamine

5-N-[(5-bromothiophen-3-yl)methyl]-5-N,1-dimethyl-3-propylpyrazole-4,5-diamine (PubChem CID 66019454) has the molecular formula C13H19BrN4S and a molecular weight of 343.29 g/mol. Its IUPAC name is 5-N-[(5-bromothiophen-3-yl)methyl]-5-N,1-dimethyl-3-propylpyrazole-4,5-diamine.

Molecular Properties

Compound Name5-N-[(5-bromothiophen-3-yl)methyl]-5-N,1-dimethyl-3-propylpyrazole-4,5-diamine
PubChem CID66019454
Molecular FormulaC13H19BrN4S
Molecular Weight343.29 g/mol
Exact Mass342.05
IUPAC Name5-N-[(5-bromothiophen-3-yl)methyl]-5-N,1-dimethyl-3-propylpyrazole-4,5-diamine
SMILESCCCc1nn(C)c(N(C)Cc2csc(Br)c2)c1N
InChIInChI=1S/C13H19BrN4S/c1-4-5-10-12(15)13(18(3)16-10)17(2)7-9-6-11(14)19-8-9/h6,8H,4-5,7,15H2,1-3H3
InChIKeyZRVLFVQBPAHNGK-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(5-bromothiophen-3-yl)methyl]-5-N,1-dimethyl-3-propylpyrazole-4,5-diamine?
The IUPAC name of 5-N-[(5-bromothiophen-3-yl)methyl]-5-N,1-dimethyl-3-propylpyrazole-4,5-diamine (CID 66019454) is 5-N-[(5-bromothiophen-3-yl)methyl]-5-N,1-dimethyl-3-propylpyrazole-4,5-diamine.
What is the SMILES notation for 5-N-[(5-bromothiophen-3-yl)methyl]-5-N,1-dimethyl-3-propylpyrazole-4,5-diamine?
The canonical SMILES for 5-N-[(5-bromothiophen-3-yl)methyl]-5-N,1-dimethyl-3-propylpyrazole-4,5-diamine is CCCc1nn(C)c(N(C)Cc2csc(Br)c2)c1N.
What is the InChIKey of 5-N-[(5-bromothiophen-3-yl)methyl]-5-N,1-dimethyl-3-propylpyrazole-4,5-diamine?
The InChIKey is ZRVLFVQBPAHNGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4S/c1-4-5-10-12(15)13(18(3)16-10)17(2)7-9-6-11(14)19-8-9/h6,8H,4-5,7,15H2,1-3H3.
What are the key properties of 5-N-[(5-bromothiophen-3-yl)methyl]-5-N,1-dimethyl-3-propylpyrazole-4,5-diamine?
5-N-[(5-bromothiophen-3-yl)methyl]-5-N,1-dimethyl-3-propylpyrazole-4,5-diamine has a molecular weight of 343.29 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(5-bromothiophen-3-yl)methyl]-5-N,1-dimethyl-3-propylpyrazole-4,5-diamine is sourced from PubChem (CID 66019454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).