4-(tert-butylsulfanylmethyl)-1,3-dimethyl-N-propylpyrazol-5-amine

C13H25N3S — CID 55045129

IUPAC4-(tert-butylsulfanylmethyl)-1,3-dimethyl-N-propylpyrazol-5-amine
SMILESCCCNc1c(CSC(C)(C)C)c(C)nn1C
InChIInChI=1S/C13H25N3S/c1-7-8-14-12-11(9-17-13(3,4)5)10(2)15-16(12)6/h14H,7-9H2,1-6H3
InChIKeyYQPLUWTWDTWXGI-UHFFFAOYSA-N
MW255.43 g/mol
LogP3.58
Rot. Bonds5

About 4-(tert-butylsulfanylmethyl)-1,3-dimethyl-N-propylpyrazol-5-amine

4-(tert-butylsulfanylmethyl)-1,3-dimethyl-N-propylpyrazol-5-amine (PubChem CID 55045129) has the molecular formula C13H25N3S and a molecular weight of 255.43 g/mol. Its IUPAC name is 4-(tert-butylsulfanylmethyl)-1,3-dimethyl-N-propylpyrazol-5-amine.

Molecular Properties

Compound Name4-(tert-butylsulfanylmethyl)-1,3-dimethyl-N-propylpyrazol-5-amine
PubChem CID55045129
Molecular FormulaC13H25N3S
Molecular Weight255.43 g/mol
Exact Mass255.18
IUPAC Name4-(tert-butylsulfanylmethyl)-1,3-dimethyl-N-propylpyrazol-5-amine
SMILESCCCNc1c(CSC(C)(C)C)c(C)nn1C
InChIInChI=1S/C13H25N3S/c1-7-8-14-12-11(9-17-13(3,4)5)10(2)15-16(12)6/h14H,7-9H2,1-6H3
InChIKeyYQPLUWTWDTWXGI-UHFFFAOYSA-N
XLogP3.58
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.43
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfanylmethyl)-1,3-dimethyl-N-propylpyrazol-5-amine?
The IUPAC name of 4-(tert-butylsulfanylmethyl)-1,3-dimethyl-N-propylpyrazol-5-amine (CID 55045129) is 4-(tert-butylsulfanylmethyl)-1,3-dimethyl-N-propylpyrazol-5-amine.
What is the SMILES notation for 4-(tert-butylsulfanylmethyl)-1,3-dimethyl-N-propylpyrazol-5-amine?
The canonical SMILES for 4-(tert-butylsulfanylmethyl)-1,3-dimethyl-N-propylpyrazol-5-amine is CCCNc1c(CSC(C)(C)C)c(C)nn1C.
What is the InChIKey of 4-(tert-butylsulfanylmethyl)-1,3-dimethyl-N-propylpyrazol-5-amine?
The InChIKey is YQPLUWTWDTWXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3S/c1-7-8-14-12-11(9-17-13(3,4)5)10(2)15-16(12)6/h14H,7-9H2,1-6H3.
What are the key properties of 4-(tert-butylsulfanylmethyl)-1,3-dimethyl-N-propylpyrazol-5-amine?
4-(tert-butylsulfanylmethyl)-1,3-dimethyl-N-propylpyrazol-5-amine has a molecular weight of 255.43 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfanylmethyl)-1,3-dimethyl-N-propylpyrazol-5-amine is sourced from PubChem (CID 55045129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).