(3Z)-4-[1-(difluoromethyl)pyrazole-4-carboximidoyl]hexa-1,3,5-trien-3-amine

C11H12F2N4 — CID 156850854

IUPAC(3Z)-4-[1-(difluoromethyl)pyrazole-4-carboximidoyl]hexa-1,3,5-trien-3-amine
SMILES[H]/N=C(C(\C=C)=C(/N)C=C)/c1cnn(C(F)F)c1
InChIInChI=1S/C11H12F2N4/c1-3-8(9(14)4-2)10(15)7-5-16-17(6-7)11(12)13/h3-6,11,15H,1-2,14H2/b9-8-,15-10-
InChIKeyQWCWZWLWLZMDJW-YZBUWDMISA-N
MW238.24 g/mol
LogP2.23
Rot. Bonds5

About (3Z)-4-[1-(difluoromethyl)pyrazole-4-carboximidoyl]hexa-1,3,5-trien-3-amine

(3Z)-4-[1-(difluoromethyl)pyrazole-4-carboximidoyl]hexa-1,3,5-trien-3-amine (PubChem CID 156850854) has the molecular formula C11H12F2N4 and a molecular weight of 238.24 g/mol. Its IUPAC name is (3Z)-4-[1-(difluoromethyl)pyrazole-4-carboximidoyl]hexa-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3Z)-4-[1-(difluoromethyl)pyrazole-4-carboximidoyl]hexa-1,3,5-trien-3-amine
PubChem CID156850854
Molecular FormulaC11H12F2N4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name(3Z)-4-[1-(difluoromethyl)pyrazole-4-carboximidoyl]hexa-1,3,5-trien-3-amine
SMILES[H]/N=C(C(\C=C)=C(/N)C=C)/c1cnn(C(F)F)c1
InChIInChI=1S/C11H12F2N4/c1-3-8(9(14)4-2)10(15)7-5-16-17(6-7)11(12)13/h3-6,11,15H,1-2,14H2/b9-8-,15-10-
InChIKeyQWCWZWLWLZMDJW-YZBUWDMISA-N
XLogP2.23
TPSA67.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-4-[1-(difluoromethyl)pyrazole-4-carboximidoyl]hexa-1,3,5-trien-3-amine?
The IUPAC name of (3Z)-4-[1-(difluoromethyl)pyrazole-4-carboximidoyl]hexa-1,3,5-trien-3-amine (CID 156850854) is (3Z)-4-[1-(difluoromethyl)pyrazole-4-carboximidoyl]hexa-1,3,5-trien-3-amine.
What is the SMILES notation for (3Z)-4-[1-(difluoromethyl)pyrazole-4-carboximidoyl]hexa-1,3,5-trien-3-amine?
The canonical SMILES for (3Z)-4-[1-(difluoromethyl)pyrazole-4-carboximidoyl]hexa-1,3,5-trien-3-amine is [H]/N=C(C(\C=C)=C(/N)C=C)/c1cnn(C(F)F)c1.
What is the InChIKey of (3Z)-4-[1-(difluoromethyl)pyrazole-4-carboximidoyl]hexa-1,3,5-trien-3-amine?
The InChIKey is QWCWZWLWLZMDJW-YZBUWDMISA-N. The full InChI is InChI=1S/C11H12F2N4/c1-3-8(9(14)4-2)10(15)7-5-16-17(6-7)11(12)13/h3-6,11,15H,1-2,14H2/b9-8-,15-10-.
What are the key properties of (3Z)-4-[1-(difluoromethyl)pyrazole-4-carboximidoyl]hexa-1,3,5-trien-3-amine?
(3Z)-4-[1-(difluoromethyl)pyrazole-4-carboximidoyl]hexa-1,3,5-trien-3-amine has a molecular weight of 238.24 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-[1-(difluoromethyl)pyrazole-4-carboximidoyl]hexa-1,3,5-trien-3-amine is sourced from PubChem (CID 156850854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).