N-[(3E)-3-[[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]methylidene]-1H-pyrrol-2-ylidene]-N'-methylmethanimidamide

C14H13F3N6 — CID 137209325

IUPACN-[(3E)-3-[[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]methylidene]-1H-pyrrol-2-ylidene]-N'-methylmethanimidamide
SMILESC/N=C/N=C1\NC=C\C1=C/c1cnn(C(CC#N)C(F)(F)F)c1
InChIInChI=1S/C14H13F3N6/c1-19-9-21-13-11(3-5-20-13)6-10-7-22-23(8-10)12(2-4-18)14(15,16)17/h3,5-9,12H,2H2,1H3,(H,19,20,21)/b11-6+
InChIKeyHAWZCYMTKRVZQQ-IZZDOVSWSA-N
MW322.29 g/mol
LogP2.46
Rot. Bonds4

About N-[(3E)-3-[[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]methylidene]-1H-pyrrol-2-ylidene]-N'-methylmethanimidamide

N-[(3E)-3-[[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]methylidene]-1H-pyrrol-2-ylidene]-N'-methylmethanimidamide (PubChem CID 137209325) has the molecular formula C14H13F3N6 and a molecular weight of 322.29 g/mol. Its IUPAC name is N-[(3E)-3-[[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]methylidene]-1H-pyrrol-2-ylidene]-N'-methylmethanimidamide.

Molecular Properties

Compound NameN-[(3E)-3-[[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]methylidene]-1H-pyrrol-2-ylidene]-N'-methylmethanimidamide
PubChem CID137209325
Molecular FormulaC14H13F3N6
Molecular Weight322.29 g/mol
Exact Mass322.12
IUPAC NameN-[(3E)-3-[[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]methylidene]-1H-pyrrol-2-ylidene]-N'-methylmethanimidamide
SMILESC/N=C/N=C1\NC=C\C1=C/c1cnn(C(CC#N)C(F)(F)F)c1
InChIInChI=1S/C14H13F3N6/c1-19-9-21-13-11(3-5-20-13)6-10-7-22-23(8-10)12(2-4-18)14(15,16)17/h3,5-9,12H,2H2,1H3,(H,19,20,21)/b11-6+
InChIKeyHAWZCYMTKRVZQQ-IZZDOVSWSA-N
XLogP2.46
TPSA78.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.29
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_C(85)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3E)-3-[[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]methylidene]-1H-pyrrol-2-ylidene]-N'-methylmethanimidamide?
The IUPAC name of N-[(3E)-3-[[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]methylidene]-1H-pyrrol-2-ylidene]-N'-methylmethanimidamide (CID 137209325) is N-[(3E)-3-[[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]methylidene]-1H-pyrrol-2-ylidene]-N'-methylmethanimidamide.
What is the SMILES notation for N-[(3E)-3-[[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]methylidene]-1H-pyrrol-2-ylidene]-N'-methylmethanimidamide?
The canonical SMILES for N-[(3E)-3-[[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]methylidene]-1H-pyrrol-2-ylidene]-N'-methylmethanimidamide is C/N=C/N=C1\NC=C\C1=C/c1cnn(C(CC#N)C(F)(F)F)c1.
What is the InChIKey of N-[(3E)-3-[[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]methylidene]-1H-pyrrol-2-ylidene]-N'-methylmethanimidamide?
The InChIKey is HAWZCYMTKRVZQQ-IZZDOVSWSA-N. The full InChI is InChI=1S/C14H13F3N6/c1-19-9-21-13-11(3-5-20-13)6-10-7-22-23(8-10)12(2-4-18)14(15,16)17/h3,5-9,12H,2H2,1H3,(H,19,20,21)/b11-6+.
What are the key properties of N-[(3E)-3-[[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]methylidene]-1H-pyrrol-2-ylidene]-N'-methylmethanimidamide?
N-[(3E)-3-[[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]methylidene]-1H-pyrrol-2-ylidene]-N'-methylmethanimidamide has a molecular weight of 322.29 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E)-3-[[1-(3-cyano-1,1,1-trifluoropropan-2-yl)pyrazol-4-yl]methylidene]-1H-pyrrol-2-ylidene]-N'-methylmethanimidamide is sourced from PubChem (CID 137209325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).