N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine

C18H27N5 — CID 46990128

About N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine

N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine (PubChem CID 46990128) has the molecular formula C18H27N5 and a molecular weight of 313.45 g/mol. Its IUPAC name is N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine.

Molecular Properties

• Compound Name: N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine
• PubChem CID: 46990128
• Molecular Formula: C18H27N5
• Molecular Weight: 313.45 g/mol
• Exact Mass: 313.23
• IUPAC Name: N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine
• SMILES: C=CCn1cc(CNCC2(Cn3nc(C)cc3C)CC2)c(C)n1
• InChI: InChI=1S/C18H27N5/c1-5-8-22-11-17(16(4)21-22)10-19-12-18(6-7-18)13-23-15(3)9-14(2)20-23/h5,9,11,19H,1,6-8,10,12-13H2,2-4H3
• InChIKey: ROUFYRGPIHMDAA-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 47.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	313.45
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine?

The IUPAC name of N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine (CID 46990128) is N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine.

What is the SMILES notation for N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine?

The canonical SMILES for N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine is C=CCn1cc(CNCC2(Cn3nc(C)cc3C)CC2)c(C)n1.

What is the InChIKey of N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine?

The InChIKey is ROUFYRGPIHMDAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5/c1-5-8-22-11-17(16(4)21-22)10-19-12-18(6-7-18)13-23-15(3)9-14(2)20-23/h5,9,11,19H,1,6-8,10,12-13H2,2-4H3.

What are the key properties of N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine?

N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine has a molecular weight of 313.45 g/mol, XLogP of 2.76, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(3,5-dimethylpyrazol-1-yl)methyl]cyclopropyl]methyl]-1-(3-methyl-1-prop-2-enylpyrazol-4-yl)methanamine is sourced from PubChem (CID 46990128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).