1-[6-[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]-8-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl]ethanone;prop-1-yne

C19H23ClF3N3O — CID 142866497

IUPAC1-[6-[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]-8-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl]ethanone;prop-1-yne
SMILESC#CC.C/C=C(\C=C/CCl)C1CNc2c(C(C)=O)cnn2C(C(F)(F)F)C1
InChIInChI=1S/C16H19ClF3N3O.C3H4/c1-3-11(5-4-6-17)12-7-14(16(18,19)20)23-15(21-8-12)13(9-22-23)10(2)24;1-3-2/h3-5,9,12,14,21H,6-8H2,1-2H3;1H,2H3/b5-4-,11-3+;
InChIKeyVIGZGCDDNGMQDL-KJAMOBPCSA-N
MW401.86 g/mol
LogP5.00
Rot. Bonds4

About 1-[6-[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]-8-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl]ethanone;prop-1-yne

1-[6-[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]-8-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl]ethanone;prop-1-yne (PubChem CID 142866497) has the molecular formula C19H23ClF3N3O and a molecular weight of 401.86 g/mol. Its IUPAC name is 1-[6-[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]-8-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl]ethanone;prop-1-yne.

Molecular Properties

Compound Name1-[6-[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]-8-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl]ethanone;prop-1-yne
PubChem CID142866497
Molecular FormulaC19H23ClF3N3O
Molecular Weight401.86 g/mol
Exact Mass401.15
IUPAC Name1-[6-[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]-8-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl]ethanone;prop-1-yne
SMILESC#CC.C/C=C(\C=C/CCl)C1CNc2c(C(C)=O)cnn2C(C(F)(F)F)C1
InChIInChI=1S/C16H19ClF3N3O.C3H4/c1-3-11(5-4-6-17)12-7-14(16(18,19)20)23-15(21-8-12)13(9-22-23)10(2)24;1-3-2/h3-5,9,12,14,21H,6-8H2,1-2H3;1H,2H3/b5-4-,11-3+;
InChIKeyVIGZGCDDNGMQDL-KJAMOBPCSA-N
XLogP5.00
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.86
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[5-Cyclohepta-1,3,5-trien-1-yl-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl]ethanone
CID 142866615
1-[6-[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]-8-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl]ethanone
CID 142866498

Frequently Asked Questions

What is the IUPAC name of 1-[6-[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]-8-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl]ethanone;prop-1-yne?
The IUPAC name of 1-[6-[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]-8-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl]ethanone;prop-1-yne (CID 142866497) is 1-[6-[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]-8-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl]ethanone;prop-1-yne.
What is the SMILES notation for 1-[6-[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]-8-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl]ethanone;prop-1-yne?
The canonical SMILES for 1-[6-[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]-8-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl]ethanone;prop-1-yne is C#CC.C/C=C(\C=C/CCl)C1CNc2c(C(C)=O)cnn2C(C(F)(F)F)C1.
What is the InChIKey of 1-[6-[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]-8-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl]ethanone;prop-1-yne?
The InChIKey is VIGZGCDDNGMQDL-KJAMOBPCSA-N. The full InChI is InChI=1S/C16H19ClF3N3O.C3H4/c1-3-11(5-4-6-17)12-7-14(16(18,19)20)23-15(21-8-12)13(9-22-23)10(2)24;1-3-2/h3-5,9,12,14,21H,6-8H2,1-2H3;1H,2H3/b5-4-,11-3+;.
What are the key properties of 1-[6-[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]-8-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl]ethanone;prop-1-yne?
1-[6-[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]-8-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl]ethanone;prop-1-yne has a molecular weight of 401.86 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(2E,4Z)-6-chlorohexa-2,4-dien-3-yl]-8-(trifluoromethyl)-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazepin-3-yl]ethanone;prop-1-yne is sourced from PubChem (CID 142866497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).