N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxamide

C13H12F4N4O2 — CID 142995096

IUPACN-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxamide
SMILESC=C(F)/C=C\C(=C/C)NC(=O)c1[nH]ncc1NC(=O)C(F)(F)F
InChIInChI=1S/C13H12F4N4O2/c1-3-8(5-4-7(2)14)19-11(22)10-9(6-18-21-10)20-12(23)13(15,16)17/h3-6H,2H2,1H3,(H,18,21)(H,19,22)(H,20,23)/b5-4-,8-3+
InChIKeyPSASBEXJHDEOOG-UEQFWHKLSA-N
MW332.26 g/mol
LogP2.58
Rot. Bonds5

About N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxamide

N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxamide (PubChem CID 142995096) has the molecular formula C13H12F4N4O2 and a molecular weight of 332.26 g/mol. Its IUPAC name is N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxamide
PubChem CID142995096
Molecular FormulaC13H12F4N4O2
Molecular Weight332.26 g/mol
Exact Mass332.09
IUPAC NameN-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxamide
SMILESC=C(F)/C=C\C(=C/C)NC(=O)c1[nH]ncc1NC(=O)C(F)(F)F
InChIInChI=1S/C13H12F4N4O2/c1-3-8(5-4-7(2)14)19-11(22)10-9(6-18-21-10)20-12(23)13(15,16)17/h3-6H,2H2,1H3,(H,18,21)(H,19,22)(H,20,23)/b5-4-,8-3+
InChIKeyPSASBEXJHDEOOG-UEQFWHKLSA-N
XLogP2.58
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.26
LogP ≤ 52.58
H-Bond Donors ≤ 53
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 N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxamide (CID 142995096) is N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxamide is C=C(F)/C=C\C(=C/C)NC(=O)c1[nH]ncc1NC(=O)C(F)(F)F.
What is the InChIKey of N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxamide?
The InChIKey is PSASBEXJHDEOOG-UEQFWHKLSA-N. The full InChI is InChI=1S/C13H12F4N4O2/c1-3-8(5-4-7(2)14)19-11(22)10-9(6-18-21-10)20-12(23)13(15,16)17/h3-6H,2H2,1H3,(H,18,21)(H,19,22)(H,20,23)/b5-4-,8-3+.
What are the key properties of N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxamide?
N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxamide has a molecular weight of 332.26 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-6-fluorohepta-2,4,6-trien-3-yl]-4-[(2,2,2-trifluoroacetyl)amino]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 142995096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).