1-[(3E)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]pyrazol-3-amine

C12H14F3N3 — CID 143518768

IUPAC1-[(3E)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]pyrazol-3-amine
SMILESC=C/C(=C\C(=C(C)C)C(F)(F)F)n1ccc(N)n1
InChIInChI=1S/C12H14F3N3/c1-4-9(18-6-5-11(16)17-18)7-10(8(2)3)12(13,14)15/h4-7H,1H2,2-3H3,(H2,16,17)/b9-7+
InChIKeyGHAVTYOXYHJBRO-VQHVLOKHSA-N
MW257.26 g/mol
LogP3.39
Rot. Bonds3

About 1-[(3E)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]pyrazol-3-amine

1-[(3E)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]pyrazol-3-amine (PubChem CID 143518768) has the molecular formula C12H14F3N3 and a molecular weight of 257.26 g/mol. Its IUPAC name is 1-[(3E)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]pyrazol-3-amine.

Molecular Properties

Compound Name1-[(3E)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]pyrazol-3-amine
PubChem CID143518768
Molecular FormulaC12H14F3N3
Molecular Weight257.26 g/mol
Exact Mass257.11
IUPAC Name1-[(3E)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]pyrazol-3-amine
SMILESC=C/C(=C\C(=C(C)C)C(F)(F)F)n1ccc(N)n1
InChIInChI=1S/C12H14F3N3/c1-4-9(18-6-5-11(16)17-18)7-10(8(2)3)12(13,14)15/h4-7H,1H2,2-3H3,(H2,16,17)/b9-7+
InChIKeyGHAVTYOXYHJBRO-VQHVLOKHSA-N
XLogP3.39
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.26
LogP ≤ 53.39
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

1-(3,3,3-trifluoropropyl)-1H-pyrazol-3-amine
CID 50896592
1-[5-(Trifluoromethyl)cyclohexa-2,4-dien-1-yl]pyrazol-3-amine
CID 66588278
1-(3,5-Difluorocyclohexa-1,5-dien-1-yl)pyrazol-3-amine
CID 70214179
1-(2-Fluorocyclohexa-1,5-dien-1-yl)pyrazol-3-amine
CID 70216304
1-(2-Ethenyl-3-fluoro-4-methylidenehex-2-enyl)-3-thionitrosopyrazole
CID 90753693
N-[1-[2-ethenyl-3-(trifluoromethyl)pent-2-enyl]pyrazol-3-yl]methanethioamide
CID 91126387
1-[(3E)-5-fluoro-2-methylpenta-1,3-dien-3-yl]pyrazol-3-amine
CID 134596494
1-(3-fluoro-4-propan-2-ylcyclohexa-1,5-dien-1-yl)-N-methylpyrazol-3-amine
CID 135232912
1-(4-Ethyl-3-fluorocyclohexa-1,5-dien-1-yl)pyrazol-3-amine
CID 135232950
1-(1,1,2-Trifluoroethyl)pyrazol-3-amine
CID 140519066
2-[(1Z,3E,5E)-1,3-dichloro-5-(difluoromethyl)hepta-1,3,5-trien-2-yl]pyrazol-3-amine
CID 141842891
1-[(3E,5Z)-2-fluorohepta-1,3,5-trien-3-yl]pyrazol-3-amine
CID 142887935

Frequently Asked Questions

What is the IUPAC name of 1-[(3E)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]pyrazol-3-amine?
The IUPAC name of 1-[(3E)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]pyrazol-3-amine (CID 143518768) is 1-[(3E)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]pyrazol-3-amine.
What is the SMILES notation for 1-[(3E)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]pyrazol-3-amine?
The canonical SMILES for 1-[(3E)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]pyrazol-3-amine is C=C/C(=C\C(=C(C)C)C(F)(F)F)n1ccc(N)n1.
What is the InChIKey of 1-[(3E)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]pyrazol-3-amine?
The InChIKey is GHAVTYOXYHJBRO-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H14F3N3/c1-4-9(18-6-5-11(16)17-18)7-10(8(2)3)12(13,14)15/h4-7H,1H2,2-3H3,(H2,16,17)/b9-7+.
What are the key properties of 1-[(3E)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]pyrazol-3-amine?
1-[(3E)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]pyrazol-3-amine has a molecular weight of 257.26 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3E)-6-methyl-5-(trifluoromethyl)hepta-1,3,5-trien-3-yl]pyrazol-3-amine is sourced from PubChem (CID 143518768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).