(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

C20H30F2N4O3 — CID 143448590

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;methanol
SMILESC/C(C=O)=C1\C(O)N2CCCN2CN1/C=C/CNCC1CC=C(F)C=C1F.CO
InChIInChI=1S/C19H26F2N4O2.CH4O/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;1-2/h2,5,7,10,12,15,19,22,27H,3-4,6,8-9,11,13H2,1H3;2H,1H3/b7-2+,18-14-;
InChIKeyKZFRVWRGTAVPJP-NACXMATBSA-N
MW412.48 g/mol
LogP1.41
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;methanol

(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 (PubChem CID 143448590) has the molecular formula C20H30F2N4O3 and a molecular weight of 412.48 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;methanol.

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;methanol
PubChem CID143448590
Molecular FormulaC20H30F2N4O3
Molecular Weight412.48 g/mol
Exact Mass412.23
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;methanol
SMILESC/C(C=O)=C1\C(O)N2CCCN2CN1/C=C/CNCC1CC=C(F)C=C1F.CO
InChIInChI=1S/C19H26F2N4O2.CH4O/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;1-2/h2,5,7,10,12,15,19,22,27H,3-4,6,8-9,11,13H2,1H3;2H,1H3/b7-2+,18-14-;
InChIKeyKZFRVWRGTAVPJP-NACXMATBSA-N
XLogP1.41
TPSA79.28 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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'}

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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;methanol?
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;methanol (CID 143448590) 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;methanol.
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;methanol?
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;methanol is C/C(C=O)=C1\C(O)N2CCCN2CN1/C=C/CNCC1CC=C(F)C=C1F.CO.
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;methanol?
The InChIKey is KZFRVWRGTAVPJP-NACXMATBSA-N. The full InChI is InChI=1S/C19H26F2N4O2.CH4O/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;1-2/h2,5,7,10,12,15,19,22,27H,3-4,6,8-9,11,13H2,1H3;2H,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;methanol?
(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 has a molecular weight of 412.48 g/mol, XLogP of 1.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 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;methanol is sourced from PubChem (CID 143448590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).