1-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-imino-3-morpholin-4-ylprop-1-en-1-amine

C11H15F2N5O — CID 162606752

IUPAC1-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-imino-3-morpholin-4-ylprop-1-en-1-amine
SMILES[H]/N=C(\C=C(N)c1cn[nH]c1C(F)F)N1CCOCC1
InChIInChI=1S/C11H15F2N5O/c12-11(13)10-7(6-16-17-10)8(14)5-9(15)18-1-3-19-4-2-18/h5-6,11,15H,1-4,14H2,(H,16,17)/b8-5?,15-9+
InChIKeyMOMNIOGNALNEDS-RCOCGUJASA-N
MW271.27 g/mol
LogP0.96
Rot. Bonds3

About 1-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-imino-3-morpholin-4-ylprop-1-en-1-amine

1-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-imino-3-morpholin-4-ylprop-1-en-1-amine (PubChem CID 162606752) has the molecular formula C11H15F2N5O and a molecular weight of 271.27 g/mol. Its IUPAC name is 1-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-imino-3-morpholin-4-ylprop-1-en-1-amine.

Molecular Properties

Compound Name1-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-imino-3-morpholin-4-ylprop-1-en-1-amine
PubChem CID162606752
Molecular FormulaC11H15F2N5O
Molecular Weight271.27 g/mol
Exact Mass271.12
IUPAC Name1-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-imino-3-morpholin-4-ylprop-1-en-1-amine
SMILES[H]/N=C(\C=C(N)c1cn[nH]c1C(F)F)N1CCOCC1
InChIInChI=1S/C11H15F2N5O/c12-11(13)10-7(6-16-17-10)8(14)5-9(15)18-1-3-19-4-2-18/h5-6,11,15H,1-4,14H2,(H,16,17)/b8-5?,15-9+
InChIKeyMOMNIOGNALNEDS-RCOCGUJASA-N
XLogP0.96
TPSA91.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-imino-3-morpholin-4-ylprop-1-en-1-amine?
The IUPAC name of 1-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-imino-3-morpholin-4-ylprop-1-en-1-amine (CID 162606752) is 1-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-imino-3-morpholin-4-ylprop-1-en-1-amine.
What is the SMILES notation for 1-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-imino-3-morpholin-4-ylprop-1-en-1-amine?
The canonical SMILES for 1-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-imino-3-morpholin-4-ylprop-1-en-1-amine is [H]/N=C(\C=C(N)c1cn[nH]c1C(F)F)N1CCOCC1.
What is the InChIKey of 1-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-imino-3-morpholin-4-ylprop-1-en-1-amine?
The InChIKey is MOMNIOGNALNEDS-RCOCGUJASA-N. The full InChI is InChI=1S/C11H15F2N5O/c12-11(13)10-7(6-16-17-10)8(14)5-9(15)18-1-3-19-4-2-18/h5-6,11,15H,1-4,14H2,(H,16,17)/b8-5?,15-9+.
What are the key properties of 1-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-imino-3-morpholin-4-ylprop-1-en-1-amine?
1-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-imino-3-morpholin-4-ylprop-1-en-1-amine has a molecular weight of 271.27 g/mol, XLogP of 0.96, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(difluoromethyl)-1H-pyrazol-4-yl]-3-imino-3-morpholin-4-ylprop-1-en-1-amine is sourced from PubChem (CID 162606752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).