(Z,3E)-3-prop-2-enylidene-N'-[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]but-1-ene-1,4-diamine

C20H18F3N5 — CID 89301436

IUPAC(Z,3E)-3-prop-2-enylidene-N'-[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]but-1-ene-1,4-diamine
SMILESC=C/C=C(\C=C/N)CNc1ccn2ncc(-c3cccc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C20H18F3N5/c1-2-4-14(7-9-24)12-25-18-8-10-28-19(27-18)17(13-26-28)15-5-3-6-16(11-15)20(21,22)23/h2-11,13H,1,12,24H2,(H,25,27)/b9-7-,14-4+
InChIKeyDGTFGKKBODRFET-CXHXAXSASA-N
MW385.39 g/mol
LogP4.41
Rot. Bonds6

About (Z,3E)-3-prop-2-enylidene-N'-[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]but-1-ene-1,4-diamine

(Z,3E)-3-prop-2-enylidene-N'-[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]but-1-ene-1,4-diamine (PubChem CID 89301436) has the molecular formula C20H18F3N5 and a molecular weight of 385.39 g/mol. Its IUPAC name is (Z,3E)-3-prop-2-enylidene-N'-[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]but-1-ene-1,4-diamine.

Molecular Properties

Compound Name(Z,3E)-3-prop-2-enylidene-N'-[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]but-1-ene-1,4-diamine
PubChem CID89301436
Molecular FormulaC20H18F3N5
Molecular Weight385.39 g/mol
Exact Mass385.15
IUPAC Name(Z,3E)-3-prop-2-enylidene-N'-[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]but-1-ene-1,4-diamine
SMILESC=C/C=C(\C=C/N)CNc1ccn2ncc(-c3cccc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C20H18F3N5/c1-2-4-14(7-9-24)12-25-18-8-10-28-19(27-18)17(13-26-28)15-5-3-6-16(11-15)20(21,22)23/h2-11,13H,1,12,24H2,(H,25,27)/b9-7-,14-4+
InChIKeyDGTFGKKBODRFET-CXHXAXSASA-N
XLogP4.41
TPSA68.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (Z,3E)-3-prop-2-enylidene-N'-[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]but-1-ene-1,4-diamine?
The IUPAC name of (Z,3E)-3-prop-2-enylidene-N'-[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]but-1-ene-1,4-diamine (CID 89301436) is (Z,3E)-3-prop-2-enylidene-N'-[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]but-1-ene-1,4-diamine.
What is the SMILES notation for (Z,3E)-3-prop-2-enylidene-N'-[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]but-1-ene-1,4-diamine?
The canonical SMILES for (Z,3E)-3-prop-2-enylidene-N'-[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]but-1-ene-1,4-diamine is C=C/C=C(\C=C/N)CNc1ccn2ncc(-c3cccc(C(F)(F)F)c3)c2n1.
What is the InChIKey of (Z,3E)-3-prop-2-enylidene-N'-[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]but-1-ene-1,4-diamine?
The InChIKey is DGTFGKKBODRFET-CXHXAXSASA-N. The full InChI is InChI=1S/C20H18F3N5/c1-2-4-14(7-9-24)12-25-18-8-10-28-19(27-18)17(13-26-28)15-5-3-6-16(11-15)20(21,22)23/h2-11,13H,1,12,24H2,(H,25,27)/b9-7-,14-4+.
What are the key properties of (Z,3E)-3-prop-2-enylidene-N'-[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]but-1-ene-1,4-diamine?
(Z,3E)-3-prop-2-enylidene-N'-[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]but-1-ene-1,4-diamine has a molecular weight of 385.39 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,3E)-3-prop-2-enylidene-N'-[3-[3-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-5-yl]but-1-ene-1,4-diamine is sourced from PubChem (CID 89301436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).