N-[(Z,3E)-3-[(4-fluoro-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-pyrrolidin-1-ylprop-1-enyl]-5-methyl-1H-pyrazol-3-amine

About N-[(Z,3E)-3-[(4-fluoro-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-pyrrolidin-1-ylprop-1-enyl]-5-methyl-1H-pyrazol-3-amine

N-[(Z,3E)-3-[(4-fluoro-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-pyrrolidin-1-ylprop-1-enyl]-5-methyl-1H-pyrazol-3-amine (PubChem CID 144711205) has the molecular formula C21H24FN7O and a molecular weight of 409.47 g/mol. Its IUPAC name is N-[(Z,3E)-3-[(4-fluoro-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-pyrrolidin-1-ylprop-1-enyl]-5-methyl-1H-pyrazol-3-amine.

Molecular Properties

Compound Name	N-[(Z,3E)-3-[(4-fluoro-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-pyrrolidin-1-ylprop-1-enyl]-5-methyl-1H-pyrazol-3-amine
PubChem CID	144711205
Molecular Formula	C21H24FN7O
Molecular Weight	409.47 g/mol
Exact Mass	409.20
IUPAC Name	N-[(Z,3E)-3-[(4-fluoro-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-pyrrolidin-1-ylprop-1-enyl]-5-methyl-1H-pyrazol-3-amine
SMILES	C=N/C(=C\C(=N/COc1ccc2[nH]ccc2c1F)N1CCCC1)Nc1cc(C)[nH]n1
InChI	InChI=1S/C21H24FN7O/c1-14-11-19(28-27-14)26-18(23-2)12-20(29-9-3-4-10-29)25-13-30-17-6-5-16-15(21(17)22)7-8-24-16/h5-8,11-12,24H,2-4,9-10,13H2,1H3,(H2,26,27,28)/b18-12+,25-20+
InChIKey	RAXDSZWQTXLSQP-WQOWPCKQSA-N
XLogP	3.82
TPSA	93.69 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.47
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(Z,3E)-3-[(4-fluoro-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-pyrrolidin-1-ylprop-1-enyl]-5-methyl-1H-pyrazol-3-amine?

The IUPAC name of N-[(Z,3E)-3-[(4-fluoro-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-pyrrolidin-1-ylprop-1-enyl]-5-methyl-1H-pyrazol-3-amine (CID 144711205) is N-[(Z,3E)-3-[(4-fluoro-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-pyrrolidin-1-ylprop-1-enyl]-5-methyl-1H-pyrazol-3-amine.

What is the SMILES notation for N-[(Z,3E)-3-[(4-fluoro-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-pyrrolidin-1-ylprop-1-enyl]-5-methyl-1H-pyrazol-3-amine?

The canonical SMILES for N-[(Z,3E)-3-[(4-fluoro-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-pyrrolidin-1-ylprop-1-enyl]-5-methyl-1H-pyrazol-3-amine is C=N/C(=C\C(=N/COc1ccc2[nH]ccc2c1F)N1CCCC1)Nc1cc(C)[nH]n1.

What is the InChIKey of N-[(Z,3E)-3-[(4-fluoro-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-pyrrolidin-1-ylprop-1-enyl]-5-methyl-1H-pyrazol-3-amine?

The InChIKey is RAXDSZWQTXLSQP-WQOWPCKQSA-N. The full InChI is InChI=1S/C21H24FN7O/c1-14-11-19(28-27-14)26-18(23-2)12-20(29-9-3-4-10-29)25-13-30-17-6-5-16-15(21(17)22)7-8-24-16/h5-8,11-12,24H,2-4,9-10,13H2,1H3,(H2,26,27,28)/b18-12+,25-20+.

What are the key properties of N-[(Z,3E)-3-[(4-fluoro-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-pyrrolidin-1-ylprop-1-enyl]-5-methyl-1H-pyrazol-3-amine?

N-[(Z,3E)-3-[(4-fluoro-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-pyrrolidin-1-ylprop-1-enyl]-5-methyl-1H-pyrazol-3-amine has a molecular weight of 409.47 g/mol, XLogP of 3.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(Z,3E)-3-[(4-fluoro-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)-3-pyrrolidin-1-ylprop-1-enyl]-5-methyl-1H-pyrazol-3-amine is sourced from PubChem (CID 144711205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).