5-N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-propylpyrazole-4,5-diamine

C12H17ClN4S — CID 66020060

IUPAC5-N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-propylpyrazole-4,5-diamine
SMILESCCCc1nn(C)c(NCc2ccc(Cl)s2)c1N
InChIInChI=1S/C12H17ClN4S/c1-3-4-9-11(14)12(17(2)16-9)15-7-8-5-6-10(13)18-8/h5-6,15H,3-4,7,14H2,1-2H3
InChIKeyWKTJYZIMXHUBQV-UHFFFAOYSA-N
MW284.82 g/mol
LogP3.28
Rot. Bonds5

About 5-N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-propylpyrazole-4,5-diamine

5-N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-propylpyrazole-4,5-diamine (PubChem CID 66020060) has the molecular formula C12H17ClN4S and a molecular weight of 284.82 g/mol. Its IUPAC name is 5-N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-propylpyrazole-4,5-diamine.

Molecular Properties

Compound Name5-N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-propylpyrazole-4,5-diamine
PubChem CID66020060
Molecular FormulaC12H17ClN4S
Molecular Weight284.82 g/mol
Exact Mass284.09
IUPAC Name5-N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-propylpyrazole-4,5-diamine
SMILESCCCc1nn(C)c(NCc2ccc(Cl)s2)c1N
InChIInChI=1S/C12H17ClN4S/c1-3-4-9-11(14)12(17(2)16-9)15-7-8-5-6-10(13)18-8/h5-6,15H,3-4,7,14H2,1-2H3
InChIKeyWKTJYZIMXHUBQV-UHFFFAOYSA-N
XLogP3.28
TPSA55.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.82
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-propylpyrazole-4,5-diamine?
The IUPAC name of 5-N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-propylpyrazole-4,5-diamine (CID 66020060) is 5-N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-propylpyrazole-4,5-diamine.
What is the SMILES notation for 5-N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-propylpyrazole-4,5-diamine?
The canonical SMILES for 5-N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-propylpyrazole-4,5-diamine is CCCc1nn(C)c(NCc2ccc(Cl)s2)c1N.
What is the InChIKey of 5-N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-propylpyrazole-4,5-diamine?
The InChIKey is WKTJYZIMXHUBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4S/c1-3-4-9-11(14)12(17(2)16-9)15-7-8-5-6-10(13)18-8/h5-6,15H,3-4,7,14H2,1-2H3.
What are the key properties of 5-N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-propylpyrazole-4,5-diamine?
5-N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-propylpyrazole-4,5-diamine has a molecular weight of 284.82 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(5-chlorothiophen-2-yl)methyl]-1-methyl-3-propylpyrazole-4,5-diamine is sourced from PubChem (CID 66020060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).