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

C16H19ClF3N3O — CID 142866498

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
SMILESC/C=C(\C=C/CCl)C1CNc2c(C(C)=O)cnn2C(C(F)(F)F)C1
InChIInChI=1S/C16H19ClF3N3O/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/h3-5,9,12,14,21H,6-8H2,1-2H3/b5-4-,11-3+
InChIKeyVRVNFBXRICWDQF-NEPXUXLISA-N
MW361.80 g/mol
LogP4.36
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

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 (PubChem CID 142866498) has the molecular formula C16H19ClF3N3O and a molecular weight of 361.80 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.

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
PubChem CID142866498
Molecular FormulaC16H19ClF3N3O
Molecular Weight361.80 g/mol
Exact Mass361.12
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
SMILESC/C=C(\C=C/CCl)C1CNc2c(C(C)=O)cnn2C(C(F)(F)F)C1
InChIInChI=1S/C16H19ClF3N3O/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/h3-5,9,12,14,21H,6-8H2,1-2H3/b5-4-,11-3+
InChIKeyVRVNFBXRICWDQF-NEPXUXLISA-N
XLogP4.36
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 54.36
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'}

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Related Compounds

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
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-[(6R)-6-cyclohepta-1,6-dien-1-yl-8,8-dimethyl-5,6,7,9-tetrahydro-4H-pyrazolo[1,5-a][1,3]diazocin-3-yl]ethanone
CID 137203656

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?
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 (CID 142866498) 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.
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?
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 is 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?
The InChIKey is VRVNFBXRICWDQF-NEPXUXLISA-N. The full InChI is InChI=1S/C16H19ClF3N3O/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/h3-5,9,12,14,21H,6-8H2,1-2H3/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?
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 has a molecular weight of 361.80 g/mol, XLogP of 4.36, 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 is sourced from PubChem (CID 142866498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).