N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylsulfanylcyclopentan-1-amine

C14H25N3S — CID 114121565

IUPACN-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylsulfanylcyclopentan-1-amine
SMILESCCC(C)n1ccc(CNC2CCCC2SC)n1
InChIInChI=1S/C14H25N3S/c1-4-11(2)17-9-8-12(16-17)10-15-13-6-5-7-14(13)18-3/h8-9,11,13-15H,4-7,10H2,1-3H3
InChIKeyMYULAWNZCKVTBI-UHFFFAOYSA-N
MW267.44 g/mol
LogP3.23
Rot. Bonds6

About N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylsulfanylcyclopentan-1-amine

N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylsulfanylcyclopentan-1-amine (PubChem CID 114121565) has the molecular formula C14H25N3S and a molecular weight of 267.44 g/mol. Its IUPAC name is N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylsulfanylcyclopentan-1-amine.

Molecular Properties

Compound NameN-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylsulfanylcyclopentan-1-amine
PubChem CID114121565
Molecular FormulaC14H25N3S
Molecular Weight267.44 g/mol
Exact Mass267.18
IUPAC NameN-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylsulfanylcyclopentan-1-amine
SMILESCCC(C)n1ccc(CNC2CCCC2SC)n1
InChIInChI=1S/C14H25N3S/c1-4-11(2)17-9-8-12(16-17)10-15-13-6-5-7-14(13)18-3/h8-9,11,13-15H,4-7,10H2,1-3H3
InChIKeyMYULAWNZCKVTBI-UHFFFAOYSA-N
XLogP3.23
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.44
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylsulfanylcyclopentan-1-amine?
The IUPAC name of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylsulfanylcyclopentan-1-amine (CID 114121565) is N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylsulfanylcyclopentan-1-amine.
What is the SMILES notation for N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylsulfanylcyclopentan-1-amine?
The canonical SMILES for N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylsulfanylcyclopentan-1-amine is CCC(C)n1ccc(CNC2CCCC2SC)n1.
What is the InChIKey of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylsulfanylcyclopentan-1-amine?
The InChIKey is MYULAWNZCKVTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3S/c1-4-11(2)17-9-8-12(16-17)10-15-13-6-5-7-14(13)18-3/h8-9,11,13-15H,4-7,10H2,1-3H3.
What are the key properties of N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylsulfanylcyclopentan-1-amine?
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylsulfanylcyclopentan-1-amine has a molecular weight of 267.44 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-butan-2-ylpyrazol-3-yl)methyl]-2-methylsulfanylcyclopentan-1-amine is sourced from PubChem (CID 114121565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).