N-[(Z,3E)-3-(azetidin-1-yl)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)prop-1-enyl]-1H-pyrazol-5-amine

About N-[(Z,3E)-3-(azetidin-1-yl)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)prop-1-enyl]-1H-pyrazol-5-amine

N-[(Z,3E)-3-(azetidin-1-yl)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)prop-1-enyl]-1H-pyrazol-5-amine (PubChem CID 144711089) has the molecular formula C20H22FN7O and a molecular weight of 395.44 g/mol. Its IUPAC name is N-[(Z,3E)-3-(azetidin-1-yl)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)prop-1-enyl]-1H-pyrazol-5-amine.

Molecular Properties

Compound Name	N-[(Z,3E)-3-(azetidin-1-yl)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)prop-1-enyl]-1H-pyrazol-5-amine
PubChem CID	144711089
Molecular Formula	C20H22FN7O
Molecular Weight	395.44 g/mol
Exact Mass	395.19
IUPAC Name	N-[(Z,3E)-3-(azetidin-1-yl)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)prop-1-enyl]-1H-pyrazol-5-amine
SMILES	C=N/C(=C\C(=N/COc1ccc2[nH]c(C)cc2c1F)N1CCC1)Nc1ccn[nH]1
InChI	InChI=1S/C20H22FN7O/c1-13-10-14-15(25-13)4-5-16(20(14)21)29-12-23-19(28-8-3-9-28)11-18(22-2)26-17-6-7-24-27-17/h4-7,10-11,25H,2-3,8-9,12H2,1H3,(H2,24,26,27)/b18-11+,23-19+
InChIKey	ZPNOKNSDNJAREW-ZCQWOIMESA-N
XLogP	3.43
TPSA	93.69 Å²
H-Bond Donors	3
H-Bond Acceptors	5
Rotatable Bonds	7
Heavy Atoms	29
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	395.44
LogP ≤ 5	3.43
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-(azetidin-1-yl)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)prop-1-enyl]-1H-pyrazol-5-amine?

The IUPAC name of N-[(Z,3E)-3-(azetidin-1-yl)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)prop-1-enyl]-1H-pyrazol-5-amine (CID 144711089) is N-[(Z,3E)-3-(azetidin-1-yl)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)prop-1-enyl]-1H-pyrazol-5-amine.

What is the SMILES notation for N-[(Z,3E)-3-(azetidin-1-yl)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)prop-1-enyl]-1H-pyrazol-5-amine?

The canonical SMILES for N-[(Z,3E)-3-(azetidin-1-yl)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)prop-1-enyl]-1H-pyrazol-5-amine is C=N/C(=C\C(=N/COc1ccc2[nH]c(C)cc2c1F)N1CCC1)Nc1ccn[nH]1.

What is the InChIKey of N-[(Z,3E)-3-(azetidin-1-yl)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)prop-1-enyl]-1H-pyrazol-5-amine?

The InChIKey is ZPNOKNSDNJAREW-ZCQWOIMESA-N. The full InChI is InChI=1S/C20H22FN7O/c1-13-10-14-15(25-13)4-5-16(20(14)21)29-12-23-19(28-8-3-9-28)11-18(22-2)26-17-6-7-24-27-17/h4-7,10-11,25H,2-3,8-9,12H2,1H3,(H2,24,26,27)/b18-11+,23-19+.

What are the key properties of N-[(Z,3E)-3-(azetidin-1-yl)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)prop-1-enyl]-1H-pyrazol-5-amine?

N-[(Z,3E)-3-(azetidin-1-yl)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)prop-1-enyl]-1H-pyrazol-5-amine has a molecular weight of 395.44 g/mol, XLogP of 3.43, 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-(azetidin-1-yl)-3-[(4-fluoro-2-methyl-1H-indol-5-yl)oxymethylimino]-1-(methylideneamino)prop-1-enyl]-1H-pyrazol-5-amine is sourced from PubChem (CID 144711089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).