N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-[(4-methylsulfanylphenyl)methyl]cyclopropanamine

C19H25N3S — CID 46990816

IUPACN-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-[(4-methylsulfanylphenyl)methyl]cyclopropanamine
SMILESC=CCn1cc(CN(Cc2ccc(SC)cc2)C2CC2)c(C)n1
InChIInChI=1S/C19H25N3S/c1-4-11-22-14-17(15(2)20-22)13-21(18-7-8-18)12-16-5-9-19(23-3)10-6-16/h4-6,9-10,14,18H,1,7-8,11-13H2,2-3H3
InChIKeyWQEAIKSPYUBTDS-UHFFFAOYSA-N
MW327.50 g/mol
LogP4.26
Rot. Bonds8

About N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-[(4-methylsulfanylphenyl)methyl]cyclopropanamine

N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-[(4-methylsulfanylphenyl)methyl]cyclopropanamine (PubChem CID 46990816) has the molecular formula C19H25N3S and a molecular weight of 327.50 g/mol. Its IUPAC name is N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-[(4-methylsulfanylphenyl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-[(4-methylsulfanylphenyl)methyl]cyclopropanamine
PubChem CID46990816
Molecular FormulaC19H25N3S
Molecular Weight327.50 g/mol
Exact Mass327.18
IUPAC NameN-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-[(4-methylsulfanylphenyl)methyl]cyclopropanamine
SMILESC=CCn1cc(CN(Cc2ccc(SC)cc2)C2CC2)c(C)n1
InChIInChI=1S/C19H25N3S/c1-4-11-22-14-17(15(2)20-22)13-21(18-7-8-18)12-16-5-9-19(23-3)10-6-16/h4-6,9-10,14,18H,1,7-8,11-13H2,2-3H3
InChIKeyWQEAIKSPYUBTDS-UHFFFAOYSA-N
XLogP4.26
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.50
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-[(4-methylsulfanylphenyl)methyl]cyclopropanamine?
The IUPAC name of N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-[(4-methylsulfanylphenyl)methyl]cyclopropanamine (CID 46990816) is N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-[(4-methylsulfanylphenyl)methyl]cyclopropanamine.
What is the SMILES notation for N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-[(4-methylsulfanylphenyl)methyl]cyclopropanamine?
The canonical SMILES for N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-[(4-methylsulfanylphenyl)methyl]cyclopropanamine is C=CCn1cc(CN(Cc2ccc(SC)cc2)C2CC2)c(C)n1.
What is the InChIKey of N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-[(4-methylsulfanylphenyl)methyl]cyclopropanamine?
The InChIKey is WQEAIKSPYUBTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N3S/c1-4-11-22-14-17(15(2)20-22)13-21(18-7-8-18)12-16-5-9-19(23-3)10-6-16/h4-6,9-10,14,18H,1,7-8,11-13H2,2-3H3.
What are the key properties of N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-[(4-methylsulfanylphenyl)methyl]cyclopropanamine?
N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-[(4-methylsulfanylphenyl)methyl]cyclopropanamine has a molecular weight of 327.50 g/mol, XLogP of 4.26, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]-N-[(4-methylsulfanylphenyl)methyl]cyclopropanamine is sourced from PubChem (CID 46990816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).