1-(3-tert-butyl-1H-pyrazol-5-yl)-N-methyl-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine

C17H27N5 — CID 46999860

IUPAC1-(3-tert-butyl-1H-pyrazol-5-yl)-N-methyl-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine
SMILESC=CCn1cc(CN(C)Cc2cc(C(C)(C)C)n[nH]2)c(C)n1
InChIInChI=1S/C17H27N5/c1-7-8-22-11-14(13(2)20-22)10-21(6)12-15-9-16(19-18-15)17(3,4)5/h7,9,11H,1,8,10,12H2,2-6H3,(H,18,19)
InChIKeyZHZMYSDSTIVGME-UHFFFAOYSA-N
MW301.44 g/mol
LogP3.03
Rot. Bonds6

About 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-methyl-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine

1-(3-tert-butyl-1H-pyrazol-5-yl)-N-methyl-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine (PubChem CID 46999860) has the molecular formula C17H27N5 and a molecular weight of 301.44 g/mol. Its IUPAC name is 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-methyl-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(3-tert-butyl-1H-pyrazol-5-yl)-N-methyl-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine
PubChem CID46999860
Molecular FormulaC17H27N5
Molecular Weight301.44 g/mol
Exact Mass301.23
IUPAC Name1-(3-tert-butyl-1H-pyrazol-5-yl)-N-methyl-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine
SMILESC=CCn1cc(CN(C)Cc2cc(C(C)(C)C)n[nH]2)c(C)n1
InChIInChI=1S/C17H27N5/c1-7-8-22-11-14(13(2)20-22)10-21(6)12-15-9-16(19-18-15)17(3,4)5/h7,9,11H,1,8,10,12H2,2-6H3,(H,18,19)
InChIKeyZHZMYSDSTIVGME-UHFFFAOYSA-N
XLogP3.03
TPSA49.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.44
LogP ≤ 53.03
H-Bond Donors ≤ 51
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 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-methyl-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-methyl-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine (CID 46999860) is 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-methyl-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-methyl-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-methyl-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine is C=CCn1cc(CN(C)Cc2cc(C(C)(C)C)n[nH]2)c(C)n1.
What is the InChIKey of 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-methyl-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine?
The InChIKey is ZHZMYSDSTIVGME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5/c1-7-8-22-11-14(13(2)20-22)10-21(6)12-15-9-16(19-18-15)17(3,4)5/h7,9,11H,1,8,10,12H2,2-6H3,(H,18,19).
What are the key properties of 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-methyl-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine?
1-(3-tert-butyl-1H-pyrazol-5-yl)-N-methyl-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine has a molecular weight of 301.44 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-tert-butyl-1H-pyrazol-5-yl)-N-methyl-N-[(3-methyl-1-prop-2-enylpyrazol-4-yl)methyl]methanamine is sourced from PubChem (CID 46999860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).