1-(1,3-dimethyl-5-pentylsulfanylpyrazol-4-yl)-N-methylmethanamine

C12H23N3S — CID 107761377

IUPAC1-(1,3-dimethyl-5-pentylsulfanylpyrazol-4-yl)-N-methylmethanamine
SMILESCCCCCSc1c(CNC)c(C)nn1C
InChIInChI=1S/C12H23N3S/c1-5-6-7-8-16-12-11(9-13-3)10(2)14-15(12)4/h13H,5-9H2,1-4H3
InChIKeyQRWDSMJNSXUADA-UHFFFAOYSA-N
MW241.40 g/mol
LogP2.73
Rot. Bonds7

About 1-(1,3-dimethyl-5-pentylsulfanylpyrazol-4-yl)-N-methylmethanamine

1-(1,3-dimethyl-5-pentylsulfanylpyrazol-4-yl)-N-methylmethanamine (PubChem CID 107761377) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 1-(1,3-dimethyl-5-pentylsulfanylpyrazol-4-yl)-N-methylmethanamine.

Molecular Properties

Compound Name1-(1,3-dimethyl-5-pentylsulfanylpyrazol-4-yl)-N-methylmethanamine
PubChem CID107761377
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name1-(1,3-dimethyl-5-pentylsulfanylpyrazol-4-yl)-N-methylmethanamine
SMILESCCCCCSc1c(CNC)c(C)nn1C
InChIInChI=1S/C12H23N3S/c1-5-6-7-8-16-12-11(9-13-3)10(2)14-15(12)4/h13H,5-9H2,1-4H3
InChIKeyQRWDSMJNSXUADA-UHFFFAOYSA-N
XLogP2.73
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dimethyl-5-pentylsulfanylpyrazol-4-yl)-N-methylmethanamine?
The IUPAC name of 1-(1,3-dimethyl-5-pentylsulfanylpyrazol-4-yl)-N-methylmethanamine (CID 107761377) is 1-(1,3-dimethyl-5-pentylsulfanylpyrazol-4-yl)-N-methylmethanamine.
What is the SMILES notation for 1-(1,3-dimethyl-5-pentylsulfanylpyrazol-4-yl)-N-methylmethanamine?
The canonical SMILES for 1-(1,3-dimethyl-5-pentylsulfanylpyrazol-4-yl)-N-methylmethanamine is CCCCCSc1c(CNC)c(C)nn1C.
What is the InChIKey of 1-(1,3-dimethyl-5-pentylsulfanylpyrazol-4-yl)-N-methylmethanamine?
The InChIKey is QRWDSMJNSXUADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3S/c1-5-6-7-8-16-12-11(9-13-3)10(2)14-15(12)4/h13H,5-9H2,1-4H3.
What are the key properties of 1-(1,3-dimethyl-5-pentylsulfanylpyrazol-4-yl)-N-methylmethanamine?
1-(1,3-dimethyl-5-pentylsulfanylpyrazol-4-yl)-N-methylmethanamine has a molecular weight of 241.40 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dimethyl-5-pentylsulfanylpyrazol-4-yl)-N-methylmethanamine is sourced from PubChem (CID 107761377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).