1-(4-fluorophenyl)-4-[2-(4-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butane-1,4-dione

C24H24FN3O2 — CID 53165006

IUPAC1-(4-fluorophenyl)-4-[2-(4-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butane-1,4-dione
SMILESCc1ccc(-c2cc3n(n2)CCCN(C(=O)CCC(=O)c2ccc(F)cc2)C3)cc1
InChIInChI=1S/C24H24FN3O2/c1-17-3-5-18(6-4-17)22-15-21-16-27(13-2-14-28(21)26-22)24(30)12-11-23(29)19-7-9-20(25)10-8-19/h3-10,15H,2,11-14,16H2,1H3
InChIKeyAYBMMKOYHNOQHC-UHFFFAOYSA-N
MW405.47 g/mol
LogP4.39
Rot. Bonds5

About 1-(4-fluorophenyl)-4-[2-(4-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butane-1,4-dione

1-(4-fluorophenyl)-4-[2-(4-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butane-1,4-dione (PubChem CID 53165006) has the molecular formula C24H24FN3O2 and a molecular weight of 405.47 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-[2-(4-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-[2-(4-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butane-1,4-dione
PubChem CID53165006
Molecular FormulaC24H24FN3O2
Molecular Weight405.47 g/mol
Exact Mass405.19
IUPAC Name1-(4-fluorophenyl)-4-[2-(4-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butane-1,4-dione
SMILESCc1ccc(-c2cc3n(n2)CCCN(C(=O)CCC(=O)c2ccc(F)cc2)C3)cc1
InChIInChI=1S/C24H24FN3O2/c1-17-3-5-18(6-4-17)22-15-21-16-27(13-2-14-28(21)26-22)24(30)12-11-23(29)19-7-9-20(25)10-8-19/h3-10,15H,2,11-14,16H2,1H3
InChIKeyAYBMMKOYHNOQHC-UHFFFAOYSA-N
XLogP4.39
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(4-fluorophenyl)-4-[2-(4-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butane-1,4-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-[2-(4-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butane-1,4-dione?
The IUPAC name of 1-(4-fluorophenyl)-4-[2-(4-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butane-1,4-dione (CID 53165006) is 1-(4-fluorophenyl)-4-[2-(4-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butane-1,4-dione.
What is the SMILES notation for 1-(4-fluorophenyl)-4-[2-(4-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butane-1,4-dione?
The canonical SMILES for 1-(4-fluorophenyl)-4-[2-(4-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butane-1,4-dione is Cc1ccc(-c2cc3n(n2)CCCN(C(=O)CCC(=O)c2ccc(F)cc2)C3)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-4-[2-(4-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butane-1,4-dione?
The InChIKey is AYBMMKOYHNOQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN3O2/c1-17-3-5-18(6-4-17)22-15-21-16-27(13-2-14-28(21)26-22)24(30)12-11-23(29)19-7-9-20(25)10-8-19/h3-10,15H,2,11-14,16H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-[2-(4-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butane-1,4-dione?
1-(4-fluorophenyl)-4-[2-(4-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butane-1,4-dione has a molecular weight of 405.47 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-[2-(4-methylphenyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]butane-1,4-dione is sourced from PubChem (CID 53165006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).