(2Z)-2-[2-[(E)-3-[(2,4-difluorocyclohexa-2,4-dien-1-yl)methylamino]prop-1-enyl]-4-hydroxy-4,6,7,8-tetrahydro-1H-pyrazolo[1,2-a][1,2,4]triazin-3-ylidene]propanal

C19H26F2N4O2 — CID 143448591

IUPAC(2Z)-2-[2-[(E)-3-[(2,4-difluorocyclohexa-2,4-dien-1-yl)methylamino]prop-1-enyl]-4-hydroxy-4,6,7,8-tetrahydro-1H-pyrazolo[1,2-a][1,2,4]triazin-3-ylidene]propanal
SMILESC/C(C=O)=C1\C(O)N2CCCN2CN1/C=C/CNCC1CC=C(F)C=C1F
InChIInChI=1S/C19H26F2N4O2/c1-14(12-26)18-19(27)25-9-3-8-24(25)13-23(18)7-2-6-22-11-15-4-5-16(20)10-17(15)21/h2,5,7,10,12,15,19,22,27H,3-4,6,8-9,11,13H2,1H3/b7-2+,18-14-
InChIKeyQZCQGPAXAIWXJS-AQYZAPEZSA-N
MW380.44 g/mol
LogP1.80
Rot. Bonds6

About (2Z)-2-[2-[(E)-3-[(2,4-difluorocyclohexa-2,4-dien-1-yl)methylamino]prop-1-enyl]-4-hydroxy-4,6,7,8-tetrahydro-1H-pyrazolo[1,2-a][1,2,4]triazin-3-ylidene]propanal

(2Z)-2-[2-[(E)-3-[(2,4-difluorocyclohexa-2,4-dien-1-yl)methylamino]prop-1-enyl]-4-hydroxy-4,6,7,8-tetrahydro-1H-pyrazolo[1,2-a][1,2,4]triazin-3-ylidene]propanal (PubChem CID 143448591) has the molecular formula C19H26F2N4O2 and a molecular weight of 380.44 g/mol. Its IUPAC name is (2Z)-2-[2-[(E)-3-[(2,4-difluorocyclohexa-2,4-dien-1-yl)methylamino]prop-1-enyl]-4-hydroxy-4,6,7,8-tetrahydro-1H-pyrazolo[1,2-a][1,2,4]triazin-3-ylidene]propanal.

Molecular Properties

Compound Name(2Z)-2-[2-[(E)-3-[(2,4-difluorocyclohexa-2,4-dien-1-yl)methylamino]prop-1-enyl]-4-hydroxy-4,6,7,8-tetrahydro-1H-pyrazolo[1,2-a][1,2,4]triazin-3-ylidene]propanal
PubChem CID143448591
Molecular FormulaC19H26F2N4O2
Molecular Weight380.44 g/mol
Exact Mass380.20
IUPAC Name(2Z)-2-[2-[(E)-3-[(2,4-difluorocyclohexa-2,4-dien-1-yl)methylamino]prop-1-enyl]-4-hydroxy-4,6,7,8-tetrahydro-1H-pyrazolo[1,2-a][1,2,4]triazin-3-ylidene]propanal
SMILESC/C(C=O)=C1\C(O)N2CCCN2CN1/C=C/CNCC1CC=C(F)C=C1F
InChIInChI=1S/C19H26F2N4O2/c1-14(12-26)18-19(27)25-9-3-8-24(25)13-23(18)7-2-6-22-11-15-4-5-16(20)10-17(15)21/h2,5,7,10,12,15,19,22,27H,3-4,6,8-9,11,13H2,1H3/b7-2+,18-14-
InChIKeyQZCQGPAXAIWXJS-AQYZAPEZSA-N
XLogP1.80
TPSA59.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.44
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (2Z)-2-[2-[(E)-3-[(2,4-difluorocyclohexa-2,4-dien-1-yl)methylamino]prop-1-enyl]-4-hydroxy-4,6,7,8-tetrahydro-1H-pyrazolo[1,2-a][1,2,4]triazin-3-ylidene]propanal with MolForge

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Related Compounds

(2Z)-2-[2-[(E)-3-[(2,4-difluorocyclohexa-2,4-dien-1-yl)methylamino]prop-1-enyl]-4-hydroxy-4,6,7,8-tetrahydro-1H-pyrazolo[1,2-a][1,2,4]triazin-3-ylidene]propanal;methanol
CID 143448590

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[2-[(E)-3-[(2,4-difluorocyclohexa-2,4-dien-1-yl)methylamino]prop-1-enyl]-4-hydroxy-4,6,7,8-tetrahydro-1H-pyrazolo[1,2-a][1,2,4]triazin-3-ylidene]propanal?
The IUPAC name of (2Z)-2-[2-[(E)-3-[(2,4-difluorocyclohexa-2,4-dien-1-yl)methylamino]prop-1-enyl]-4-hydroxy-4,6,7,8-tetrahydro-1H-pyrazolo[1,2-a][1,2,4]triazin-3-ylidene]propanal (CID 143448591) is (2Z)-2-[2-[(E)-3-[(2,4-difluorocyclohexa-2,4-dien-1-yl)methylamino]prop-1-enyl]-4-hydroxy-4,6,7,8-tetrahydro-1H-pyrazolo[1,2-a][1,2,4]triazin-3-ylidene]propanal.
What is the SMILES notation for (2Z)-2-[2-[(E)-3-[(2,4-difluorocyclohexa-2,4-dien-1-yl)methylamino]prop-1-enyl]-4-hydroxy-4,6,7,8-tetrahydro-1H-pyrazolo[1,2-a][1,2,4]triazin-3-ylidene]propanal?
The canonical SMILES for (2Z)-2-[2-[(E)-3-[(2,4-difluorocyclohexa-2,4-dien-1-yl)methylamino]prop-1-enyl]-4-hydroxy-4,6,7,8-tetrahydro-1H-pyrazolo[1,2-a][1,2,4]triazin-3-ylidene]propanal is C/C(C=O)=C1\C(O)N2CCCN2CN1/C=C/CNCC1CC=C(F)C=C1F.
What is the InChIKey of (2Z)-2-[2-[(E)-3-[(2,4-difluorocyclohexa-2,4-dien-1-yl)methylamino]prop-1-enyl]-4-hydroxy-4,6,7,8-tetrahydro-1H-pyrazolo[1,2-a][1,2,4]triazin-3-ylidene]propanal?
The InChIKey is QZCQGPAXAIWXJS-AQYZAPEZSA-N. The full InChI is InChI=1S/C19H26F2N4O2/c1-14(12-26)18-19(27)25-9-3-8-24(25)13-23(18)7-2-6-22-11-15-4-5-16(20)10-17(15)21/h2,5,7,10,12,15,19,22,27H,3-4,6,8-9,11,13H2,1H3/b7-2+,18-14-.
What are the key properties of (2Z)-2-[2-[(E)-3-[(2,4-difluorocyclohexa-2,4-dien-1-yl)methylamino]prop-1-enyl]-4-hydroxy-4,6,7,8-tetrahydro-1H-pyrazolo[1,2-a][1,2,4]triazin-3-ylidene]propanal?
(2Z)-2-[2-[(E)-3-[(2,4-difluorocyclohexa-2,4-dien-1-yl)methylamino]prop-1-enyl]-4-hydroxy-4,6,7,8-tetrahydro-1H-pyrazolo[1,2-a][1,2,4]triazin-3-ylidene]propanal has a molecular weight of 380.44 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[2-[(E)-3-[(2,4-difluorocyclohexa-2,4-dien-1-yl)methylamino]prop-1-enyl]-4-hydroxy-4,6,7,8-tetrahydro-1H-pyrazolo[1,2-a][1,2,4]triazin-3-ylidene]propanal is sourced from PubChem (CID 143448591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).