(2E,4E)-4,6-difluoro-5-(1-methylpyrazol-4-yl)hepta-2,4,6-trien-3-amine

C11H13F2N3 — CID 145105885

IUPAC(2E,4E)-4,6-difluoro-5-(1-methylpyrazol-4-yl)hepta-2,4,6-trien-3-amine
SMILESC=C(F)/C(=C(F)\C(N)=C/C)c1cnn(C)c1
InChIInChI=1S/C11H13F2N3/c1-4-9(14)11(13)10(7(2)12)8-5-15-16(3)6-8/h4-6H,2,14H2,1,3H3/b9-4-,11-10-
InChIKeyPTEPWWVWMODWPY-ISIMONSRSA-N
MW225.24 g/mol
LogP2.45
Rot. Bonds3

About (2E,4E)-4,6-difluoro-5-(1-methylpyrazol-4-yl)hepta-2,4,6-trien-3-amine

(2E,4E)-4,6-difluoro-5-(1-methylpyrazol-4-yl)hepta-2,4,6-trien-3-amine (PubChem CID 145105885) has the molecular formula C11H13F2N3 and a molecular weight of 225.24 g/mol. Its IUPAC name is (2E,4E)-4,6-difluoro-5-(1-methylpyrazol-4-yl)hepta-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4E)-4,6-difluoro-5-(1-methylpyrazol-4-yl)hepta-2,4,6-trien-3-amine
PubChem CID145105885
Molecular FormulaC11H13F2N3
Molecular Weight225.24 g/mol
Exact Mass225.11
IUPAC Name(2E,4E)-4,6-difluoro-5-(1-methylpyrazol-4-yl)hepta-2,4,6-trien-3-amine
SMILESC=C(F)/C(=C(F)\C(N)=C/C)c1cnn(C)c1
InChIInChI=1S/C11H13F2N3/c1-4-9(14)11(13)10(7(2)12)8-5-15-16(3)6-8/h4-6H,2,14H2,1,3H3/b9-4-,11-10-
InChIKeyPTEPWWVWMODWPY-ISIMONSRSA-N
XLogP2.45
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(difluoromethyl)-4-ethenyl-1-methyl-1H-pyrazole
CID 59499487
4-Ethenyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole
CID 90162145
4-ethenyl-1-methyl-3-(trifluoromethyl)-1H-pyrazole
CID 90162148
(3Z,5Z)-1,1,1-trifluoro-6-[1-[(3E)-4-fluoro-5-methyliminopenta-1,3-dien-2-yl]pyrazol-4-yl]-6-iodohexa-3,5-dien-2-imine
CID 117801769
4-Ethenyl-1-ethyl-3-(trifluoromethyl)pyrazole
CID 118357782
(1E,3E)-4-fluoro-2-(1-methylpyrazol-4-yl)penta-1,3-dien-1-amine
CID 118951926
4-[(2E,4E)-5-fluorohexa-2,4-dien-3-yl]-1-methylpyrazole
CID 118951977
4-But-2-en-2-yl-1-(difluoromethyl)-3-methylpyrazole
CID 123152613
4-(3-Fluorobuta-1,3-dien-2-yl)-1-methylpyrazole
CID 123160841
4-(1-Fluorobut-2-en-2-yl)-1-methylpyrazole
CID 123461946
4-[5-(Difluoromethoxy)hexa-2,4-dien-3-yl]-1-methylpyrazole
CID 123878340
4-(4-Fluorobuta-1,3-dien-2-yl)-1-methylpyrazole
CID 123913279

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-4,6-difluoro-5-(1-methylpyrazol-4-yl)hepta-2,4,6-trien-3-amine?
The IUPAC name of (2E,4E)-4,6-difluoro-5-(1-methylpyrazol-4-yl)hepta-2,4,6-trien-3-amine (CID 145105885) is (2E,4E)-4,6-difluoro-5-(1-methylpyrazol-4-yl)hepta-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4E)-4,6-difluoro-5-(1-methylpyrazol-4-yl)hepta-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4E)-4,6-difluoro-5-(1-methylpyrazol-4-yl)hepta-2,4,6-trien-3-amine is C=C(F)/C(=C(F)\C(N)=C/C)c1cnn(C)c1.
What is the InChIKey of (2E,4E)-4,6-difluoro-5-(1-methylpyrazol-4-yl)hepta-2,4,6-trien-3-amine?
The InChIKey is PTEPWWVWMODWPY-ISIMONSRSA-N. The full InChI is InChI=1S/C11H13F2N3/c1-4-9(14)11(13)10(7(2)12)8-5-15-16(3)6-8/h4-6H,2,14H2,1,3H3/b9-4-,11-10-.
What are the key properties of (2E,4E)-4,6-difluoro-5-(1-methylpyrazol-4-yl)hepta-2,4,6-trien-3-amine?
(2E,4E)-4,6-difluoro-5-(1-methylpyrazol-4-yl)hepta-2,4,6-trien-3-amine has a molecular weight of 225.24 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-4,6-difluoro-5-(1-methylpyrazol-4-yl)hepta-2,4,6-trien-3-amine is sourced from PubChem (CID 145105885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).