(1Z)-1-[5-(2-benzylphenyl)-4H-pyrazol-3-yl]-N,N-dimethyl-3-(trifluoromethyl)buta-1,3-dien-1-amine

C23H22F3N3 — CID 143251965

IUPAC(1Z)-1-[5-(2-benzylphenyl)-4H-pyrazol-3-yl]-N,N-dimethyl-3-(trifluoromethyl)buta-1,3-dien-1-amine
SMILESC=C(/C=C(/C1=NN=C(c2ccccc2Cc2ccccc2)C1)N(C)C)C(F)(F)F
InChIInChI=1S/C23H22F3N3/c1-16(23(24,25)26)13-22(29(2)3)21-15-20(27-28-21)19-12-8-7-11-18(19)14-17-9-5-4-6-10-17/h4-13H,1,14-15H2,2-3H3/b22-13-
InChIKeyUAAMLLHJCWDPME-XKZIYDEJSA-N
MW397.44 g/mol
LogP5.39
Rot. Bonds6

About (1Z)-1-[5-(2-benzylphenyl)-4H-pyrazol-3-yl]-N,N-dimethyl-3-(trifluoromethyl)buta-1,3-dien-1-amine

(1Z)-1-[5-(2-benzylphenyl)-4H-pyrazol-3-yl]-N,N-dimethyl-3-(trifluoromethyl)buta-1,3-dien-1-amine (PubChem CID 143251965) has the molecular formula C23H22F3N3 and a molecular weight of 397.44 g/mol. Its IUPAC name is (1Z)-1-[5-(2-benzylphenyl)-4H-pyrazol-3-yl]-N,N-dimethyl-3-(trifluoromethyl)buta-1,3-dien-1-amine.

Molecular Properties

Compound Name(1Z)-1-[5-(2-benzylphenyl)-4H-pyrazol-3-yl]-N,N-dimethyl-3-(trifluoromethyl)buta-1,3-dien-1-amine
PubChem CID143251965
Molecular FormulaC23H22F3N3
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC Name(1Z)-1-[5-(2-benzylphenyl)-4H-pyrazol-3-yl]-N,N-dimethyl-3-(trifluoromethyl)buta-1,3-dien-1-amine
SMILESC=C(/C=C(/C1=NN=C(c2ccccc2Cc2ccccc2)C1)N(C)C)C(F)(F)F
InChIInChI=1S/C23H22F3N3/c1-16(23(24,25)26)13-22(29(2)3)21-15-20(27-28-21)19-12-8-7-11-18(19)14-17-9-5-4-6-10-17/h4-13H,1,14-15H2,2-3H3/b22-13-
InChIKeyUAAMLLHJCWDPME-XKZIYDEJSA-N
XLogP5.39
TPSA27.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.44
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1-[5-(2-benzylphenyl)-4H-pyrazol-3-yl]-N,N-dimethyl-3-(trifluoromethyl)buta-1,3-dien-1-amine?
The IUPAC name of (1Z)-1-[5-(2-benzylphenyl)-4H-pyrazol-3-yl]-N,N-dimethyl-3-(trifluoromethyl)buta-1,3-dien-1-amine (CID 143251965) is (1Z)-1-[5-(2-benzylphenyl)-4H-pyrazol-3-yl]-N,N-dimethyl-3-(trifluoromethyl)buta-1,3-dien-1-amine.
What is the SMILES notation for (1Z)-1-[5-(2-benzylphenyl)-4H-pyrazol-3-yl]-N,N-dimethyl-3-(trifluoromethyl)buta-1,3-dien-1-amine?
The canonical SMILES for (1Z)-1-[5-(2-benzylphenyl)-4H-pyrazol-3-yl]-N,N-dimethyl-3-(trifluoromethyl)buta-1,3-dien-1-amine is C=C(/C=C(/C1=NN=C(c2ccccc2Cc2ccccc2)C1)N(C)C)C(F)(F)F.
What is the InChIKey of (1Z)-1-[5-(2-benzylphenyl)-4H-pyrazol-3-yl]-N,N-dimethyl-3-(trifluoromethyl)buta-1,3-dien-1-amine?
The InChIKey is UAAMLLHJCWDPME-XKZIYDEJSA-N. The full InChI is InChI=1S/C23H22F3N3/c1-16(23(24,25)26)13-22(29(2)3)21-15-20(27-28-21)19-12-8-7-11-18(19)14-17-9-5-4-6-10-17/h4-13H,1,14-15H2,2-3H3/b22-13-.
What are the key properties of (1Z)-1-[5-(2-benzylphenyl)-4H-pyrazol-3-yl]-N,N-dimethyl-3-(trifluoromethyl)buta-1,3-dien-1-amine?
(1Z)-1-[5-(2-benzylphenyl)-4H-pyrazol-3-yl]-N,N-dimethyl-3-(trifluoromethyl)buta-1,3-dien-1-amine has a molecular weight of 397.44 g/mol, XLogP of 5.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-[5-(2-benzylphenyl)-4H-pyrazol-3-yl]-N,N-dimethyl-3-(trifluoromethyl)buta-1,3-dien-1-amine is sourced from PubChem (CID 143251965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).